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

C41H37Cl3N6 — CID 134130879

IUPACN,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride
SMILESCl.Clc1cccc(Cn2c3ccccc3c3ccnc(CNCCCNCc4nccc5c6ccccc6n(Cc6cccc(Cl)c6)c45)c32)c1
InChIInChI=1S/C41H36Cl2N6.ClH/c42-30-10-5-8-28(22-30)26-48-38-14-3-1-12-32(38)34-16-20-46-36(40(34)48)24-44-18-7-19-45-25-37-41-35(17-21-47-37)33-13-2-4-15-39(33)49(41)27-29-9-6-11-31(43)23-29;/h1-6,8-17,20-23,44-45H,7,18-19,24-27H2;1H
InChIKeyONYNWCOWYVOGNG-UHFFFAOYSA-N
MW720.15 g/mol
LogP9.79
Rot. Bonds12

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

N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride (PubChem CID 134130879) has the molecular formula C41H37Cl3N6 and a molecular weight of 720.15 g/mol. Its IUPAC name is N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride
PubChem CID134130879
Molecular FormulaC41H37Cl3N6
Molecular Weight720.15 g/mol
Exact Mass718.21
IUPAC NameN,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride
SMILESCl.Clc1cccc(Cn2c3ccccc3c3ccnc(CNCCCNCc4nccc5c6ccccc6n(Cc6cccc(Cl)c6)c45)c32)c1
InChIInChI=1S/C41H36Cl2N6.ClH/c42-30-10-5-8-28(22-30)26-48-38-14-3-1-12-32(38)34-16-20-46-36(40(34)48)24-44-18-7-19-45-25-37-41-35(17-21-47-37)33-13-2-4-15-39(33)49(41)27-29-9-6-11-31(43)23-29;/h1-6,8-17,20-23,44-45H,7,18-19,24-27H2;1H
InChIKeyONYNWCOWYVOGNG-UHFFFAOYSA-N
XLogP9.79
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.15
LogP ≤ 59.79
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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Related Compounds

N,N'-bis[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine
CID 134130211
N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine
CID 143870639
9-[(3-chlorophenyl)methyl]-1-(2-methylpropyl)pyrido[3,4-b]indole
CID 175287201
N-[[9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]-N',N'-diethylbutane-1,4-diamine
CID 141311528
N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride
CID 134131134
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-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine
CID 134138896
1-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]-2-[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]hexan-2-amine
CID 175011896
N,N'-bis[(9-octylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine;hydrochloride
CID 134130590
N,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride
CID 134130012
9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole
CID 141321511
N',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine
CID 54753268

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride (CID 134130879) is N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride is Cl.Clc1cccc(Cn2c3ccccc3c3ccnc(CNCCCNCc4nccc5c6ccccc6n(Cc6cccc(Cl)c6)c45)c32)c1.
What is the InChIKey of N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride?
The InChIKey is ONYNWCOWYVOGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36Cl2N6.ClH/c42-30-10-5-8-28(22-30)26-48-38-14-3-1-12-32(38)34-16-20-46-36(40(34)48)24-44-18-7-19-45-25-37-41-35(17-21-47-37)33-13-2-4-15-39(33)49(41)27-29-9-6-11-31(43)23-29;/h1-6,8-17,20-23,44-45H,7,18-19,24-27H2;1H.
What are the key properties of N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride?
N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride has a molecular weight of 720.15 g/mol, XLogP of 9.79, 12 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]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 134130879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).