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

C48H53ClN6 — CID 134130416

IUPACN,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride
SMILESCl.c1ccc(CCCn2c3ccccc3c3ccnc(CNCCCCCCNCc4nccc5c6ccccc6n(CCCc6ccccc6)c45)c32)cc1
InChIInChI=1S/C48H52N6.ClH/c1(13-29-49-35-43-47-41(27-31-51-43)39-23-9-11-25-45(39)53(47)33-15-21-37-17-5-3-6-18-37)2-14-30-50-36-44-48-42(28-32-52-44)40-24-10-12-26-46(40)54(48)34-16-22-38-19-7-4-8-20-38;/h3-12,17-20,23-28,31-32,49-50H,1-2,13-16,21-22,29-30,33-36H2;1H
InChIKeyQVRKQSSFIHNYBD-UHFFFAOYSA-N
MW749.45 g/mol
LogP10.82
Rot. Bonds19

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

N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride (PubChem CID 134130416) has the molecular formula C48H53ClN6 and a molecular weight of 749.45 g/mol. Its IUPAC name is N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride
PubChem CID134130416
Molecular FormulaC48H53ClN6
Molecular Weight749.45 g/mol
Exact Mass748.40
IUPAC NameN,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride
SMILESCl.c1ccc(CCCn2c3ccccc3c3ccnc(CNCCCCCCNCc4nccc5c6ccccc6n(CCCc6ccccc6)c45)c32)cc1
InChIInChI=1S/C48H52N6.ClH/c1(13-29-49-35-43-47-41(27-31-51-43)39-23-9-11-25-45(39)53(47)33-15-21-37-17-5-3-6-18-37)2-14-30-50-36-44-48-42(28-32-52-44)40-24-10-12-26-46(40)54(48)34-16-22-38-19-7-4-8-20-38;/h3-12,17-20,23-28,31-32,49-50H,1-2,13-16,21-22,29-30,33-36H2;1H
InChIKeyQVRKQSSFIHNYBD-UHFFFAOYSA-N
XLogP10.82
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.45
LogP ≤ 510.82
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-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride?
The IUPAC name of N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride (CID 134130416) is N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride?
The canonical SMILES for N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride is Cl.c1ccc(CCCn2c3ccccc3c3ccnc(CNCCCCCCNCc4nccc5c6ccccc6n(CCCc6ccccc6)c45)c32)cc1.
What is the InChIKey of N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride?
The InChIKey is QVRKQSSFIHNYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N6.ClH/c1(13-29-49-35-43-47-41(27-31-51-43)39-23-9-11-25-45(39)53(47)33-15-21-37-17-5-3-6-18-37)2-14-30-50-36-44-48-42(28-32-52-44)40-24-10-12-26-46(40)54(48)34-16-22-38-19-7-4-8-20-38;/h3-12,17-20,23-28,31-32,49-50H,1-2,13-16,21-22,29-30,33-36H2;1H.
What are the key properties of N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride?
N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride has a molecular weight of 749.45 g/mol, XLogP of 10.82, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride is sourced from PubChem (CID 134130416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).