N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride

C43H41Cl3N6 — CID 134141881

IUPACN,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride
SMILESCl.Clc1cccc(Cn2c3ccccc3c3cc(CNCCCCCNCc4cc5c6ccccc6n(Cc6cccc(Cl)c6)c5cn4)ncc32)c1
InChIInChI=1S/C43H40Cl2N6.ClH/c44-32-12-8-10-30(20-32)28-50-40-16-4-2-14-36(40)38-22-34(48-26-42(38)50)24-46-18-6-1-7-19-47-25-35-23-39-37-15-3-5-17-41(37)51(43(39)27-49-35)29-31-11-9-13-33(45)21-31;/h2-5,8-17,20-23,26-27,46-47H,1,6-7,18-19,24-25,28-29H2;1H
InChIKeyAPSVSPNTNMKROL-UHFFFAOYSA-N
MW748.20 g/mol
LogP10.57
Rot. Bonds14

About N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride

N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride (PubChem CID 134141881) has the molecular formula C43H41Cl3N6 and a molecular weight of 748.20 g/mol. Its IUPAC name is N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride
PubChem CID134141881
Molecular FormulaC43H41Cl3N6
Molecular Weight748.20 g/mol
Exact Mass746.25
IUPAC NameN,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride
SMILESCl.Clc1cccc(Cn2c3ccccc3c3cc(CNCCCCCNCc4cc5c6ccccc6n(Cc6cccc(Cl)c6)c5cn4)ncc32)c1
InChIInChI=1S/C43H40Cl2N6.ClH/c44-32-12-8-10-30(20-32)28-50-40-16-4-2-14-36(40)38-22-34(48-26-42(38)50)24-46-18-6-1-7-19-47-25-35-23-39-37-15-3-5-17-41(37)51(43(39)27-49-35)29-31-11-9-13-33(45)21-31;/h2-5,8-17,20-23,26-27,46-47H,1,6-7,18-19,24-25,28-29H2;1H
InChIKeyAPSVSPNTNMKROL-UHFFFAOYSA-N
XLogP10.57
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.20
LogP ≤ 510.57
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]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride?
The IUPAC name of N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride (CID 134141881) is N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride?
The canonical SMILES for N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride is Cl.Clc1cccc(Cn2c3ccccc3c3cc(CNCCCCCNCc4cc5c6ccccc6n(Cc6cccc(Cl)c6)c5cn4)ncc32)c1.
What is the InChIKey of N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride?
The InChIKey is APSVSPNTNMKROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40Cl2N6.ClH/c44-32-12-8-10-30(20-32)28-50-40-16-4-2-14-36(40)38-22-34(48-26-42(38)50)24-46-18-6-1-7-19-47-25-35-23-39-37-15-3-5-17-41(37)51(43(39)27-49-35)29-31-11-9-13-33(45)21-31;/h2-5,8-17,20-23,26-27,46-47H,1,6-7,18-19,24-25,28-29H2;1H.
What are the key properties of N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride?
N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride has a molecular weight of 748.20 g/mol, XLogP of 10.57, 14 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-3-yl]methyl]pentane-1,5-diamine;hydrochloride is sourced from PubChem (CID 134141881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).