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

C46H49ClN6 — CID 134132233

IUPACN,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride
SMILESCl.c1ccc(CCCn2c3ccccc3c3cc(CNCCCCNCc4cc5c6ccccc6n(CCCc6ccccc6)c5cn4)ncc32)cc1
InChIInChI=1S/C46H48N6.ClH/c1-3-15-35(16-4-1)19-13-27-51-43-23-9-7-21-39(43)41-29-37(49-33-45(41)51)31-47-25-11-12-26-48-32-38-30-42-40-22-8-10-24-44(40)52(46(42)34-50-38)28-14-20-36-17-5-2-6-18-36;/h1-10,15-18,21-24,29-30,33-34,47-48H,11-14,19-20,25-28,31-32H2;1H
InChIKeyQESRIRZLGKLWJY-UHFFFAOYSA-N
MW721.39 g/mol
LogP10.04
Rot. Bonds17

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

N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride (PubChem CID 134132233) has the molecular formula C46H49ClN6 and a molecular weight of 721.39 g/mol. Its IUPAC name is N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride
PubChem CID134132233
Molecular FormulaC46H49ClN6
Molecular Weight721.39 g/mol
Exact Mass720.37
IUPAC NameN,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride
SMILESCl.c1ccc(CCCn2c3ccccc3c3cc(CNCCCCNCc4cc5c6ccccc6n(CCCc6ccccc6)c5cn4)ncc32)cc1
InChIInChI=1S/C46H48N6.ClH/c1-3-15-35(16-4-1)19-13-27-51-43-23-9-7-21-39(43)41-29-37(49-33-45(41)51)31-47-25-11-12-26-48-32-38-30-42-40-22-8-10-24-44(40)52(46(42)34-50-38)28-14-20-36-17-5-2-6-18-36;/h1-10,15-18,21-24,29-30,33-34,47-48H,11-14,19-20,25-28,31-32H2;1H
InChIKeyQESRIRZLGKLWJY-UHFFFAOYSA-N
XLogP10.04
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.39
LogP ≤ 510.04
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-3-yl]methyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride (CID 134132233) is N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride is Cl.c1ccc(CCCn2c3ccccc3c3cc(CNCCCCNCc4cc5c6ccccc6n(CCCc6ccccc6)c5cn4)ncc32)cc1.
What is the InChIKey of N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride?
The InChIKey is QESRIRZLGKLWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N6.ClH/c1-3-15-35(16-4-1)19-13-27-51-43-23-9-7-21-39(43)41-29-37(49-33-45(41)51)31-47-25-11-12-26-48-32-38-30-42-40-22-8-10-24-44(40)52(46(42)34-50-38)28-14-20-36-17-5-2-6-18-36;/h1-10,15-18,21-24,29-30,33-34,47-48H,11-14,19-20,25-28,31-32H2;1H.
What are the key properties of N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride?
N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride has a molecular weight of 721.39 g/mol, XLogP of 10.04, 17 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-3-yl]methyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 134132233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).