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

C30H30Br2Cl2N4 — CID 44578550

IUPAC6-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
SMILESClc1ccc2[nH]c3c[n+](CCCCCCCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.[Br-].[Br-]
InChIInChI=1S/C30H28Cl2N4.2BrH/c31-21-7-9-27-25(17-21)23-11-15-35(19-29(23)33-27)13-5-3-1-2-4-6-14-36-16-12-24-26-18-22(32)8-10-28(26)34-30(24)20-36;;/h7-12,15-20H,1-6,13-14H2;2*1H
InChIKeyGJILVDSQLDAILL-UHFFFAOYSA-N
MW677.31 g/mol
LogP1.89
Rot. Bonds9

About 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

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 (PubChem CID 44578550) has the molecular formula C30H30Br2Cl2N4 and a molecular weight of 677.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID44578550
Molecular FormulaC30H30Br2Cl2N4
Molecular Weight677.31 g/mol
Exact Mass674.02
IUPAC Name6-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
SMILESClc1ccc2[nH]c3c[n+](CCCCCCCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.[Br-].[Br-]
InChIInChI=1S/C30H28Cl2N4.2BrH/c31-21-7-9-27-25(17-21)23-11-15-35(19-29(23)33-27)13-5-3-1-2-4-6-14-36-16-12-24-26-18-22(32)8-10-28(26)34-30(24)20-36;;/h7-12,15-20H,1-6,13-14H2;2*1H
InChIKeyGJILVDSQLDAILL-UHFFFAOYSA-N
XLogP1.89
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1ccc2[nH]c3c[n+](CCCCCCCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.[Br-].[Br-].
What is the InChIKey of 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?
The InChIKey is GJILVDSQLDAILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4.2BrH/c31-21-7-9-27-25(17-21)23-11-15-35(19-29(23)33-27)13-5-3-1-2-4-6-14-36-16-12-24-26-18-22(32)8-10-28(26)34-30(24)20-36;;/h7-12,15-20H,1-6,13-14H2;2*1H.
What are the key properties of 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?
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 has a molecular weight of 677.31 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44578550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).