Standard Compound Records

Database Entry: cq_13011

2D-Structure

3D-Structure

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Basic Information

Name:N-(6-AMINOHEXYL)HEXANE-1,6-DIAMINE
Synonyms:N-(6-AMINOHEXYL)HEXANE-1,6-DIAMINE;BIS(HEXAMETHYLENE)TRIAMINE;N-(6-aminohexyl)hexane-1,6-diamine
Molecular Weight:215.37876
Formula:C12H29N3
CAS:
Isomeric SMILES:C(CCCNCCCCCCN)CCN
Canonical SMILES:NCCCCCCNCCCCCCN
InChI:InChI=1/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2
Experimental Water Solubility:
Predicted Water Solubility:0.18 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.85 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|DRE|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N30933,1,21313N_AN_AN_AN_A
2C2331130,37,6,79942.0N_AN_AN_A
3C2371333,41,14,155532.7N_AN_AN_A
4C2411537,43,22,231126.4N_AN_AN_A
5C2431641,39,26,273326.7N_AN_AN_A
6C2391443,35,18,197730.5N_AN_AN_A
7C2351239,32,10,11111149.9N_AN_AN_A
8N321035,36,51515N_AN_AN_AN_A
9C2361232,40,12,13121149.9N_AN_AN_A
10C2401436,44,20,218730.5N_AN_AN_A
11C2441640,42,28,294326.7N_AN_AN_A
12C2421544,38,24,252126.4N_AN_AN_A
13C2381342,34,16,176532.7N_AN_AN_A
14C2341138,31,8,910942.0N_AN_AN_A
15N31934,3,41413N_AN_AN_AN_A
16H1130N_AN_A2.0N_AN_AN_A
17H2130N_AN_A2.0N_AN_AN_A
18H6333N_AN_A2.65N_AN_AN_A
19H7333N_AN_A2.65N_AN_AN_A
20H14537N_AN_A1.55N_AN_AN_A
21H15537N_AN_A1.55N_AN_AN_A
22H22741N_AN_A1.29N_AN_AN_A
23H23741N_AN_A1.29N_AN_AN_A
24H26843N_AN_A1.29N_AN_AN_A
25H27843N_AN_A1.29N_AN_AN_A
26H18639N_AN_A1.41N_AN_AN_A
27H19639N_AN_A1.41N_AN_AN_A
28H10435N_AN_A2.55N_AN_AN_A
29H11435N_AN_A2.55N_AN_AN_A
30H5232N_AN_A2.0N_AN_AN_A
31H12436N_AN_A2.55N_AN_AN_A
32H13436N_AN_A2.55N_AN_AN_A
33H20640N_AN_A1.41N_AN_AN_A
34H21640N_AN_A1.41N_AN_AN_A
35H28844N_AN_A1.29N_AN_AN_A
36H29844N_AN_A1.29N_AN_AN_A
37H24742N_AN_A1.29N_AN_AN_A
38H25742N_AN_A1.29N_AN_AN_A
39H16538N_AN_A1.55N_AN_AN_A
40H17538N_AN_A1.55N_AN_AN_A
41H8334N_AN_A2.65N_AN_AN_A
42H9334N_AN_A2.65N_AN_AN_A
43H3131N_AN_A2.0N_AN_AN_A
44H4131N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:215.236147947
C13N14 Mass data:227.276406
C12N15 Mass data:218.227252626
C13N15 Mass data:230.26751068

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:pdb
Similar Structure:
Comments: