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

C44H43Cl3N6 — CID 134134153

IUPACN,N'-bis[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride
SMILESCc1nc(CNCCCCNCc2cc3c4ccccc4n(Cc4cccc(Cl)c4)c3c(C)n2)cc2c3ccccc3n(Cc3cccc(Cl)c3)c12.Cl
InChIInChI=1S/C44H42Cl2N6.ClH/c1-29-43-39(37-15-3-5-17-41(37)51(43)27-31-11-9-13-33(45)21-31)23-35(49-29)25-47-19-7-8-20-48-26-36-24-40-38-16-4-6-18-42(38)52(44(40)30(2)50-36)28-32-12-10-14-34(46)22-32;/h3-6,9-18,21-24,47-48H,7-8,19-20,25-28H2,1-2H3;1H
InChIKeyMPLQDSBNQBAVNH-UHFFFAOYSA-N
MW762.23 g/mol
LogP10.79
Rot. Bonds13

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

N,N'-bis[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride (PubChem CID 134134153) has the molecular formula C44H43Cl3N6 and a molecular weight of 762.23 g/mol. Its IUPAC name is N,N'-bis[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride
PubChem CID134134153
Molecular FormulaC44H43Cl3N6
Molecular Weight762.23 g/mol
Exact Mass760.26
IUPAC NameN,N'-bis[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride
SMILESCc1nc(CNCCCCNCc2cc3c4ccccc4n(Cc4cccc(Cl)c4)c3c(C)n2)cc2c3ccccc3n(Cc3cccc(Cl)c3)c12.Cl
InChIInChI=1S/C44H42Cl2N6.ClH/c1-29-43-39(37-15-3-5-17-41(37)51(43)27-31-11-9-13-33(45)21-31)23-35(49-29)25-47-19-7-8-20-48-26-36-24-40-38-16-4-6-18-42(38)52(44(40)30(2)50-36)28-32-12-10-14-34(46)22-32;/h3-6,9-18,21-24,47-48H,7-8,19-20,25-28H2,1-2H3;1H
InChIKeyMPLQDSBNQBAVNH-UHFFFAOYSA-N
XLogP10.79
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.23
LogP ≤ 510.79
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-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of N,N'-bis[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride (CID 134134153) is N,N'-bis[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for N,N'-bis[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride is Cc1nc(CNCCCCNCc2cc3c4ccccc4n(Cc4cccc(Cl)c4)c3c(C)n2)cc2c3ccccc3n(Cc3cccc(Cl)c3)c12.Cl.
What is the InChIKey of N,N'-bis[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride?
The InChIKey is MPLQDSBNQBAVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42Cl2N6.ClH/c1-29-43-39(37-15-3-5-17-41(37)51(43)27-31-11-9-13-33(45)21-31)23-35(49-29)25-47-19-7-8-20-48-26-36-24-40-38-16-4-6-18-42(38)52(44(40)30(2)50-36)28-32-12-10-14-34(46)22-32;/h3-6,9-18,21-24,47-48H,7-8,19-20,25-28H2,1-2H3;1H.
What are the key properties of N,N'-bis[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride?
N,N'-bis[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride has a molecular weight of 762.23 g/mol, XLogP of 10.79, 13 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-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 134134153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).