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

C28H26Br2Cl2N4 — CID 44578548

IUPAC6-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
SMILESClc1ccc2[nH]c3c[n+](CCCCCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.[Br-].[Br-]
InChIInChI=1S/C28H24Cl2N4.2BrH/c29-19-5-7-25-23(15-19)21-9-13-33(17-27(21)31-25)11-3-1-2-4-12-34-14-10-22-24-16-20(30)6-8-26(24)32-28(22)18-34;;/h5-10,13-18H,1-4,11-12H2;2*1H
InChIKeyRIVSBOPAUGZOFQ-UHFFFAOYSA-N
MW649.26 g/mol
LogP1.11
Rot. Bonds7

About 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

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 (PubChem CID 44578548) has the molecular formula C28H26Br2Cl2N4 and a molecular weight of 649.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID44578548
Molecular FormulaC28H26Br2Cl2N4
Molecular Weight649.26 g/mol
Exact Mass645.99
IUPAC Name6-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
SMILESClc1ccc2[nH]c3c[n+](CCCCCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.[Br-].[Br-]
InChIInChI=1S/C28H24Cl2N4.2BrH/c29-19-5-7-25-23(15-19)21-9-13-33(17-27(21)31-25)11-3-1-2-4-12-34-14-10-22-24-16-20(30)6-8-26(24)32-28(22)18-34;;/h5-10,13-18H,1-4,11-12H2;2*1H
InChIKeyRIVSBOPAUGZOFQ-UHFFFAOYSA-N
XLogP1.11
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.26
LogP ≤ 51.11
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-[6-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1ccc2[nH]c3c[n+](CCCCCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.[Br-].[Br-].
What is the InChIKey of 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?
The InChIKey is RIVSBOPAUGZOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N4.2BrH/c29-19-5-7-25-23(15-19)21-9-13-33(17-27(21)31-25)11-3-1-2-4-12-34-14-10-22-24-16-20(30)6-8-26(24)32-28(22)18-34;;/h5-10,13-18H,1-4,11-12H2;2*1H.
What are the key properties of 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?
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 has a molecular weight of 649.26 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44578548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).