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

C32H34Br2Cl2N4 — CID 44578552

IUPAC6-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
SMILESClc1ccc2[nH]c3c[n+](CCCCCCCCCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.[Br-].[Br-]
InChIInChI=1S/C32H32Cl2N4.2BrH/c33-23-9-11-29-27(19-23)25-13-17-37(21-31(25)35-29)15-7-5-3-1-2-4-6-8-16-38-18-14-26-28-20-24(34)10-12-30(28)36-32(26)22-38;;/h9-14,17-22H,1-8,15-16H2;2*1H
InChIKeyNNGXAOFEZZFREN-UHFFFAOYSA-N
MW705.37 g/mol
LogP2.67
Rot. Bonds11

About 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

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 (PubChem CID 44578552) has the molecular formula C32H34Br2Cl2N4 and a molecular weight of 705.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID44578552
Molecular FormulaC32H34Br2Cl2N4
Molecular Weight705.37 g/mol
Exact Mass702.05
IUPAC Name6-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
SMILESClc1ccc2[nH]c3c[n+](CCCCCCCCCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.[Br-].[Br-]
InChIInChI=1S/C32H32Cl2N4.2BrH/c33-23-9-11-29-27(19-23)25-13-17-37(21-31(25)35-29)15-7-5-3-1-2-4-6-8-16-38-18-14-26-28-20-24(34)10-12-30(28)36-32(26)22-38;;/h9-14,17-22H,1-8,15-16H2;2*1H
InChIKeyNNGXAOFEZZFREN-UHFFFAOYSA-N
XLogP2.67
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.37
LogP ≤ 52.67
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-[10-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)decyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1ccc2[nH]c3c[n+](CCCCCCCCCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.[Br-].[Br-].
What is the InChIKey of 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?
The InChIKey is NNGXAOFEZZFREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N4.2BrH/c33-23-9-11-29-27(19-23)25-13-17-37(21-31(25)35-29)15-7-5-3-1-2-4-6-8-16-38-18-14-26-28-20-24(34)10-12-30(28)36-32(26)22-38;;/h9-14,17-22H,1-8,15-16H2;2*1H.
What are the key properties of 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?
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 has a molecular weight of 705.37 g/mol, XLogP of 2.67, 11 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44578552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).