6-bromo-2-(naphthalen-1-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide

C22H16Br2N2 — CID 46237762

IUPAC6-bromo-2-(naphthalen-1-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide
SMILESBrc1ccc2[nH]c3c[n+](Cc4cccc5ccccc45)ccc3c2c1.[Br-]
InChIInChI=1S/C22H15BrN2.BrH/c23-17-8-9-21-20(12-17)19-10-11-25(14-22(19)24-21)13-16-6-3-5-15-4-1-2-7-18(15)16;/h1-12,14H,13H2;1H
InChIKeyCULFCICYALTAGY-UHFFFAOYSA-N
MW468.19 g/mol
LogP2.58
Rot. Bonds2

About 6-bromo-2-(naphthalen-1-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide

6-bromo-2-(naphthalen-1-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide (PubChem CID 46237762) has the molecular formula C22H16Br2N2 and a molecular weight of 468.19 g/mol. Its IUPAC name is 6-bromo-2-(naphthalen-1-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name6-bromo-2-(naphthalen-1-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide
PubChem CID46237762
Molecular FormulaC22H16Br2N2
Molecular Weight468.19 g/mol
Exact Mass465.97
IUPAC Name6-bromo-2-(naphthalen-1-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide
SMILESBrc1ccc2[nH]c3c[n+](Cc4cccc5ccccc45)ccc3c2c1.[Br-]
InChIInChI=1S/C22H15BrN2.BrH/c23-17-8-9-21-20(12-17)19-10-11-25(14-22(19)24-21)13-16-6-3-5-15-4-1-2-7-18(15)16;/h1-12,14H,13H2;1H
InChIKeyCULFCICYALTAGY-UHFFFAOYSA-N
XLogP2.58
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.19
LogP ≤ 52.58
H-Bond Donors ≤ 51
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 6-bromo-2-(naphthalen-1-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 6-bromo-2-(naphthalen-1-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide (CID 46237762) is 6-bromo-2-(naphthalen-1-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 6-bromo-2-(naphthalen-1-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 6-bromo-2-(naphthalen-1-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide is Brc1ccc2[nH]c3c[n+](Cc4cccc5ccccc45)ccc3c2c1.[Br-].
What is the InChIKey of 6-bromo-2-(naphthalen-1-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is CULFCICYALTAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2.BrH/c23-17-8-9-21-20(12-17)19-10-11-25(14-22(19)24-21)13-16-6-3-5-15-4-1-2-7-18(15)16;/h1-12,14H,13H2;1H.
What are the key properties of 6-bromo-2-(naphthalen-1-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide?
6-bromo-2-(naphthalen-1-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 468.19 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(naphthalen-1-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 46237762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).