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

C34H38Br2Cl2N4 — CID 44578554

IUPAC6-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
SMILESClc1ccc2[nH]c3c[n+](CCCCCCCCCCCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.[Br-].[Br-]
InChIInChI=1S/C34H36Cl2N4.2BrH/c35-25-11-13-31-29(21-25)27-15-19-39(23-33(27)37-31)17-9-7-5-3-1-2-4-6-8-10-18-40-20-16-28-30-22-26(36)12-14-32(30)38-34(28)24-40;;/h11-16,19-24H,1-10,17-18H2;2*1H
InChIKeyYMYFRLYGOGKGQM-UHFFFAOYSA-N
MW733.42 g/mol
LogP3.45
Rot. Bonds13

About 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

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 (PubChem CID 44578554) has the molecular formula C34H38Br2Cl2N4 and a molecular weight of 733.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID44578554
Molecular FormulaC34H38Br2Cl2N4
Molecular Weight733.42 g/mol
Exact Mass730.08
IUPAC Name6-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
SMILESClc1ccc2[nH]c3c[n+](CCCCCCCCCCCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.[Br-].[Br-]
InChIInChI=1S/C34H36Cl2N4.2BrH/c35-25-11-13-31-29(21-25)27-15-19-39(23-33(27)37-31)17-9-7-5-3-1-2-4-6-8-10-18-40-20-16-28-30-22-26(36)12-14-32(30)38-34(28)24-40;;/h11-16,19-24H,1-10,17-18H2;2*1H
InChIKeyYMYFRLYGOGKGQM-UHFFFAOYSA-N
XLogP3.45
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.42
LogP ≤ 53.45
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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1ccc2[nH]c3c[n+](CCCCCCCCCCCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.[Br-].[Br-].
What is the InChIKey of 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?
The InChIKey is YMYFRLYGOGKGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2N4.2BrH/c35-25-11-13-31-29(21-25)27-15-19-39(23-33(27)37-31)17-9-7-5-3-1-2-4-6-8-10-18-40-20-16-28-30-22-26(36)12-14-32(30)38-34(28)24-40;;/h11-16,19-24H,1-10,17-18H2;2*1H.
What are the key properties of 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?
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 has a molecular weight of 733.42 g/mol, XLogP of 3.45, 13 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44578554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).