6-aminohexyl-(1,8-diamino-8-azaniumylideneoctylidene)azanium;hexane-1,6-diamine;methane;dichloride

C22H57Cl2N7 — CID 159348508

IUPAC6-aminohexyl-(1,8-diamino-8-azaniumylideneoctylidene)azanium;hexane-1,6-diamine;methane;dichloride
SMILESC.C.NCCCCCC/[NH+]=C(\N)CCCCCCC(N)=[NH2+].NCCCCCCN.[Cl-].[Cl-]
InChIInChI=1S/C14H31N5.C6H16N2.2CH4.2ClH/c15-11-7-3-4-8-12-19-14(18)10-6-2-1-5-9-13(16)17;7-5-3-1-2-4-6-8;;;;/h1-12,15H2,(H3,16,17)(H2,18,19);1-8H2;2*1H4;2*1H
InChIKeyCPEMMVDHNROSQY-UHFFFAOYSA-N
MW490.65 g/mol
LogP-5.86
Rot. Bonds18

About 6-aminohexyl-(1,8-diamino-8-azaniumylideneoctylidene)azanium;hexane-1,6-diamine;methane;dichloride

6-aminohexyl-(1,8-diamino-8-azaniumylideneoctylidene)azanium;hexane-1,6-diamine;methane;dichloride (PubChem CID 159348508) has the molecular formula C22H57Cl2N7 and a molecular weight of 490.65 g/mol. Its IUPAC name is 6-aminohexyl-(1,8-diamino-8-azaniumylideneoctylidene)azanium;hexane-1,6-diamine;methane;dichloride.

Molecular Properties

Compound Name6-aminohexyl-(1,8-diamino-8-azaniumylideneoctylidene)azanium;hexane-1,6-diamine;methane;dichloride
PubChem CID159348508
Molecular FormulaC22H57Cl2N7
Molecular Weight490.65 g/mol
Exact Mass489.41
IUPAC Name6-aminohexyl-(1,8-diamino-8-azaniumylideneoctylidene)azanium;hexane-1,6-diamine;methane;dichloride
SMILESC.C.NCCCCCC/[NH+]=C(\N)CCCCCCC(N)=[NH2+].NCCCCCCN.[Cl-].[Cl-]
InChIInChI=1S/C14H31N5.C6H16N2.2CH4.2ClH/c15-11-7-3-4-8-12-19-14(18)10-6-2-1-5-9-13(16)17;7-5-3-1-2-4-6-8;;;;/h1-12,15H2,(H3,16,17)(H2,18,19);1-8H2;2*1H4;2*1H
InChIKeyCPEMMVDHNROSQY-UHFFFAOYSA-N
XLogP-5.86
TPSA169.66 Ų
H-Bond Donors7
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 5-5.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 6-aminohexyl-(1,8-diamino-8-azaniumylideneoctylidene)azanium;hexane-1,6-diamine;methane;dichloride with MolForge

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Related Compounds

16-aminohexadecanamide
CID 86033165
dodec-11-ene-1,11-diamine
CID 88786698
octatriacontane-1,38-diamine
CID 54235792
icosane-1,20-diamine;nonadecane-1,19-diamine
CID 155315822
decane-1,10-diamine;nonane-1,9-diamine
CID 18179225
12-aminododecanoic acid;carbamic acid
CID 157488032
9-aminononanoyl 12-aminododecanoate
CID 88667925
8-amino-2-oxooctanoic acid
CID 87379118
azane;hexane-1,6-diamine;bis(platinum(2+));tetrachloride
CID 10372551
(1,6-diamino-6-iminohexylidene)azanium
CID 156621618
heptanedioic acid;hexane-1,6-diamine
CID 174639050
5-aminopentanamide;ethane
CID 145257040

Frequently Asked Questions

What is the IUPAC name of 6-aminohexyl-(1,8-diamino-8-azaniumylideneoctylidene)azanium;hexane-1,6-diamine;methane;dichloride?
The IUPAC name of 6-aminohexyl-(1,8-diamino-8-azaniumylideneoctylidene)azanium;hexane-1,6-diamine;methane;dichloride (CID 159348508) is 6-aminohexyl-(1,8-diamino-8-azaniumylideneoctylidene)azanium;hexane-1,6-diamine;methane;dichloride.
What is the SMILES notation for 6-aminohexyl-(1,8-diamino-8-azaniumylideneoctylidene)azanium;hexane-1,6-diamine;methane;dichloride?
The canonical SMILES for 6-aminohexyl-(1,8-diamino-8-azaniumylideneoctylidene)azanium;hexane-1,6-diamine;methane;dichloride is C.C.NCCCCCC/[NH+]=C(\N)CCCCCCC(N)=[NH2+].NCCCCCCN.[Cl-].[Cl-].
What is the InChIKey of 6-aminohexyl-(1,8-diamino-8-azaniumylideneoctylidene)azanium;hexane-1,6-diamine;methane;dichloride?
The InChIKey is CPEMMVDHNROSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N5.C6H16N2.2CH4.2ClH/c15-11-7-3-4-8-12-19-14(18)10-6-2-1-5-9-13(16)17;7-5-3-1-2-4-6-8;;;;/h1-12,15H2,(H3,16,17)(H2,18,19);1-8H2;2*1H4;2*1H.
What are the key properties of 6-aminohexyl-(1,8-diamino-8-azaniumylideneoctylidene)azanium;hexane-1,6-diamine;methane;dichloride?
6-aminohexyl-(1,8-diamino-8-azaniumylideneoctylidene)azanium;hexane-1,6-diamine;methane;dichloride has a molecular weight of 490.65 g/mol, XLogP of -5.86, 18 rotatable bonds, 7 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminohexyl-(1,8-diamino-8-azaniumylideneoctylidene)azanium;hexane-1,6-diamine;methane;dichloride is sourced from PubChem (CID 159348508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).