2-[[4-(9H-pyrido[3,4-b]indol-2-ium-2-ylmethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dibromide

C30H24Br2N4 — CID 46222228

IUPAC2-[[4-(9H-pyrido[3,4-b]indol-2-ium-2-ylmethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](Cc3ccc(C[n+]4ccc5c(c4)[nH]c4ccccc45)cc3)ccc12
InChIInChI=1S/C30H22N4.2BrH/c1-3-7-27-23(5-1)25-13-15-33(19-29(25)31-27)17-21-9-11-22(12-10-21)18-34-16-14-26-24-6-2-4-8-28(24)32-30(26)20-34;;/h1-16,19-20H,17-18H2;2*1H
InChIKeyPCCMDKOLXSQKHV-UHFFFAOYSA-N
MW600.36 g/mol
LogP-0.36
Rot. Bonds4

About 2-[[4-(9H-pyrido[3,4-b]indol-2-ium-2-ylmethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dibromide

2-[[4-(9H-pyrido[3,4-b]indol-2-ium-2-ylmethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dibromide (PubChem CID 46222228) has the molecular formula C30H24Br2N4 and a molecular weight of 600.36 g/mol. Its IUPAC name is 2-[[4-(9H-pyrido[3,4-b]indol-2-ium-2-ylmethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dibromide.

Molecular Properties

Compound Name2-[[4-(9H-pyrido[3,4-b]indol-2-ium-2-ylmethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
PubChem CID46222228
Molecular FormulaC30H24Br2N4
Molecular Weight600.36 g/mol
Exact Mass598.04
IUPAC Name2-[[4-(9H-pyrido[3,4-b]indol-2-ium-2-ylmethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](Cc3ccc(C[n+]4ccc5c(c4)[nH]c4ccccc45)cc3)ccc12
InChIInChI=1S/C30H22N4.2BrH/c1-3-7-27-23(5-1)25-13-15-33(19-29(25)31-27)17-21-9-11-22(12-10-21)18-34-16-14-26-24-6-2-4-8-28(24)32-30(26)20-34;;/h1-16,19-20H,17-18H2;2*1H
InChIKeyPCCMDKOLXSQKHV-UHFFFAOYSA-N
XLogP-0.36
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(9H-pyrido[3,4-b]indol-2-ium-2-ylmethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
The IUPAC name of 2-[[4-(9H-pyrido[3,4-b]indol-2-ium-2-ylmethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dibromide (CID 46222228) is 2-[[4-(9H-pyrido[3,4-b]indol-2-ium-2-ylmethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dibromide.
What is the SMILES notation for 2-[[4-(9H-pyrido[3,4-b]indol-2-ium-2-ylmethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
The canonical SMILES for 2-[[4-(9H-pyrido[3,4-b]indol-2-ium-2-ylmethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dibromide is [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](Cc3ccc(C[n+]4ccc5c(c4)[nH]c4ccccc45)cc3)ccc12.
What is the InChIKey of 2-[[4-(9H-pyrido[3,4-b]indol-2-ium-2-ylmethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
The InChIKey is PCCMDKOLXSQKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4.2BrH/c1-3-7-27-23(5-1)25-13-15-33(19-29(25)31-27)17-21-9-11-22(12-10-21)18-34-16-14-26-24-6-2-4-8-28(24)32-30(26)20-34;;/h1-16,19-20H,17-18H2;2*1H.
What are the key properties of 2-[[4-(9H-pyrido[3,4-b]indol-2-ium-2-ylmethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
2-[[4-(9H-pyrido[3,4-b]indol-2-ium-2-ylmethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dibromide has a molecular weight of 600.36 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(9H-pyrido[3,4-b]indol-2-ium-2-ylmethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dibromide is sourced from PubChem (CID 46222228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).