N,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride

C32H37ClN6 — CID 134130012

IUPACN,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride
SMILESCl.Cn1c2ccccc2c2ccnc(CNCCCCCCNCc3nccc4c5ccccc5n(C)c34)c21
InChIInChI=1S/C32H36N6.ClH/c1-37-29-13-7-5-11-23(29)25-15-19-35-27(31(25)37)21-33-17-9-3-4-10-18-34-22-28-32-26(16-20-36-28)24-12-6-8-14-30(24)38(32)2;/h5-8,11-16,19-20,33-34H,3-4,9-10,17-18,21-22H2,1-2H3;1H
InChIKeyADBAWTOGUUQJAG-UHFFFAOYSA-N
MW541.14 g/mol
LogP6.63
Rot. Bonds11

About N,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride

N,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride (PubChem CID 134130012) has the molecular formula C32H37ClN6 and a molecular weight of 541.14 g/mol. Its IUPAC name is N,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride
PubChem CID134130012
Molecular FormulaC32H37ClN6
Molecular Weight541.14 g/mol
Exact Mass540.28
IUPAC NameN,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride
SMILESCl.Cn1c2ccccc2c2ccnc(CNCCCCCCNCc3nccc4c5ccccc5n(C)c34)c21
InChIInChI=1S/C32H36N6.ClH/c1-37-29-13-7-5-11-23(29)25-15-19-35-27(31(25)37)21-33-17-9-3-4-10-18-34-22-28-32-26(16-20-36-28)24-12-6-8-14-30(24)38(32)2;/h5-8,11-16,19-20,33-34H,3-4,9-10,17-18,21-22H2,1-2H3;1H
InChIKeyADBAWTOGUUQJAG-UHFFFAOYSA-N
XLogP6.63
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.14
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride?
The IUPAC name of N,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride (CID 134130012) is N,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride?
The canonical SMILES for N,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride is Cl.Cn1c2ccccc2c2ccnc(CNCCCCCCNCc3nccc4c5ccccc5n(C)c34)c21.
What is the InChIKey of N,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride?
The InChIKey is ADBAWTOGUUQJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6.ClH/c1-37-29-13-7-5-11-23(29)25-15-19-35-27(31(25)37)21-33-17-9-3-4-10-18-34-22-28-32-26(16-20-36-28)24-12-6-8-14-30(24)38(32)2;/h5-8,11-16,19-20,33-34H,3-4,9-10,17-18,21-22H2,1-2H3;1H.
What are the key properties of N,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride?
N,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride has a molecular weight of 541.14 g/mol, XLogP of 6.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride is sourced from PubChem (CID 134130012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).