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

C46H49ClN6 — CID 134131134

IUPACN,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride
SMILESCl.c1ccc(CCCn2c3ccccc3c3ccnc(CNCCCCNCc4nccc5c6ccccc6n(CCCc6ccccc6)c45)c32)cc1
InChIInChI=1S/C46H48N6.ClH/c1-3-15-35(16-4-1)19-13-31-51-43-23-9-7-21-37(43)39-25-29-49-41(45(39)51)33-47-27-11-12-28-48-34-42-46-40(26-30-50-42)38-22-8-10-24-44(38)52(46)32-14-20-36-17-5-2-6-18-36;/h1-10,15-18,21-26,29-30,47-48H,11-14,19-20,27-28,31-34H2;1H
InChIKeyHMWSLXNIRNMACV-UHFFFAOYSA-N
MW721.39 g/mol
LogP10.04
Rot. Bonds17

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

N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride (PubChem CID 134131134) 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-1-yl]methyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride
PubChem CID134131134
Molecular FormulaC46H49ClN6
Molecular Weight721.39 g/mol
Exact Mass720.37
IUPAC NameN,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride
SMILESCl.c1ccc(CCCn2c3ccccc3c3ccnc(CNCCCCNCc4nccc5c6ccccc6n(CCCc6ccccc6)c45)c32)cc1
InChIInChI=1S/C46H48N6.ClH/c1-3-15-35(16-4-1)19-13-31-51-43-23-9-7-21-37(43)39-25-29-49-41(45(39)51)33-47-27-11-12-28-48-34-42-46-40(26-30-50-42)38-22-8-10-24-44(38)52(46)32-14-20-36-17-5-2-6-18-36;/h1-10,15-18,21-26,29-30,47-48H,11-14,19-20,27-28,31-34H2;1H
InChIKeyHMWSLXNIRNMACV-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'}

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

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Related Compounds

N',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine
CID 54753268
N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine;tetrahydrochloride
CID 56642026
N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine
CID 56642027
N,N'-bis[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine
CID 134130211
N,N'-bis[(9-octylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine;hydrochloride
CID 134130590
N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine
CID 143870639
N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride
CID 134130879
N,N'-bis[[9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride
CID 134131170
N,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride
CID 134130012
N-[(9-butylpyrido[3,4-b]indol-1-yl)methyl]-N',N'-diethylpropane-1,3-diamine;hydrochloride
CID 56666856
N-[[9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]-N',N'-diethylbutane-1,4-diamine
CID 141311528
2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-piperazin-1-ylethanone
CID 143870670

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride (CID 134131134) is N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride is Cl.c1ccc(CCCn2c3ccccc3c3ccnc(CNCCCCNCc4nccc5c6ccccc6n(CCCc6ccccc6)c45)c32)cc1.
What is the InChIKey of N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride?
The InChIKey is HMWSLXNIRNMACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N6.ClH/c1-3-15-35(16-4-1)19-13-31-51-43-23-9-7-21-37(43)39-25-29-49-41(45(39)51)33-47-27-11-12-28-48-34-42-46-40(26-30-50-42)38-22-8-10-24-44(38)52(46)32-14-20-36-17-5-2-6-18-36;/h1-10,15-18,21-26,29-30,47-48H,11-14,19-20,27-28,31-34H2;1H.
What are the key properties of N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride?
N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-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-1-yl]methyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 134131134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).