N',N'-bis[[9-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine

C49H52Cl2N6 — CID 141373677

IUPACN',N'-bis[[9-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine
SMILESCCCCn1c2ccccc2c2cc(CN(CCCCCN)Cc3cc4c5ccccc5n(CCCC)c4c(-c4ccccc4Cl)n3)nc(-c3ccccc3Cl)c21
InChIInChI=1S/C49H52Cl2N6/c1-3-5-28-56-44-24-14-10-18-36(44)40-30-34(53-46(48(40)56)38-20-8-12-22-42(38)50)32-55(27-17-7-16-26-52)33-35-31-41-37-19-11-15-25-45(37)57(29-6-4-2)49(41)47(54-35)39-21-9-13-23-43(39)51/h8-15,18-25,30-31H,3-7,16-17,26-29,32-33,52H2,1-2H3
InChIKeyYNCPKEUVMGHQBB-UHFFFAOYSA-N
MW795.90 g/mol
LogP13.06
Rot. Bonds17

About N',N'-bis[[9-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine

N',N'-bis[[9-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine (PubChem CID 141373677) has the molecular formula C49H52Cl2N6 and a molecular weight of 795.90 g/mol. Its IUPAC name is N',N'-bis[[9-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine.

Molecular Properties

Compound NameN',N'-bis[[9-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine
PubChem CID141373677
Molecular FormulaC49H52Cl2N6
Molecular Weight795.90 g/mol
Exact Mass794.36
IUPAC NameN',N'-bis[[9-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine
SMILESCCCCn1c2ccccc2c2cc(CN(CCCCCN)Cc3cc4c5ccccc5n(CCCC)c4c(-c4ccccc4Cl)n3)nc(-c3ccccc3Cl)c21
InChIInChI=1S/C49H52Cl2N6/c1-3-5-28-56-44-24-14-10-18-36(44)40-30-34(53-46(48(40)56)38-20-8-12-22-42(38)50)32-55(27-17-7-16-26-52)33-35-31-41-37-19-11-15-25-45(37)57(29-6-4-2)49(41)47(54-35)39-21-9-13-23-43(39)51/h8-15,18-25,30-31H,3-7,16-17,26-29,32-33,52H2,1-2H3
InChIKeyYNCPKEUVMGHQBB-UHFFFAOYSA-N
XLogP13.06
TPSA64.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.90
LogP ≤ 513.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N',N'-bis[[9-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine with MolForge

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Related Compounds

2-Methyl-9-[9-(2-methyl-beta-carboline-9-yl)nonyl]-beta-carboline-2-ium diiodide
CID 46223339
2-Methyl-9-[9-(2-methyl-1,2,3,4-tetrahydro-beta-carboline-9-yl)nonyl]-1,2,3,4-tetrahydro-beta-carboline
CID 46222450
2H,6H-Pyrido(1'',2'':3',4')imidazo(1',5':1,2)pyrido(3,4-b)indole, 1,3,4,8,9,14,14b,14c-octahydro-6-(2-chlorophenyl)-
CID 494829
6-chloro-2-[(Z)-4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-enyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
CID 44578489
6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
CID 44578491
6-chloro-2-[[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
CID 44578518
6-chloro-2-[[3-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
CID 44578520
6-chloro-2-[[4-[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
CID 44578522
6-chloro-2-[6-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
CID 44578548
6-chloro-2-[8-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)octyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
CID 44578550
6-chloro-2-[10-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)decyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
CID 44578552
6-chloro-2-[12-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
CID 44578554

Frequently Asked Questions

What is the IUPAC name of N',N'-bis[[9-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine?
The IUPAC name of N',N'-bis[[9-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine (CID 141373677) is N',N'-bis[[9-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine.
What is the SMILES notation for N',N'-bis[[9-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine?
The canonical SMILES for N',N'-bis[[9-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine is CCCCn1c2ccccc2c2cc(CN(CCCCCN)Cc3cc4c5ccccc5n(CCCC)c4c(-c4ccccc4Cl)n3)nc(-c3ccccc3Cl)c21.
What is the InChIKey of N',N'-bis[[9-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine?
The InChIKey is YNCPKEUVMGHQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52Cl2N6/c1-3-5-28-56-44-24-14-10-18-36(44)40-30-34(53-46(48(40)56)38-20-8-12-22-42(38)50)32-55(27-17-7-16-26-52)33-35-31-41-37-19-11-15-25-45(37)57(29-6-4-2)49(41)47(54-35)39-21-9-13-23-43(39)51/h8-15,18-25,30-31H,3-7,16-17,26-29,32-33,52H2,1-2H3.
What are the key properties of N',N'-bis[[9-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine?
N',N'-bis[[9-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine has a molecular weight of 795.90 g/mol, XLogP of 13.06, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis[[9-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine is sourced from PubChem (CID 141373677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).