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

C22H16Br2N2 — CID 46233498

IUPAC8-bromo-2-(naphthalen-2-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide
SMILESBrc1cccc2c1[nH]c1c[n+](Cc3ccc4ccccc4c3)ccc12.[Br-]
InChIInChI=1S/C22H15BrN2.BrH/c23-20-7-3-6-19-18-10-11-25(14-21(18)24-22(19)20)13-15-8-9-16-4-1-2-5-17(16)12-15;/h1-12,14H,13H2;1H
InChIKeyWHZWKPMRCWMULU-UHFFFAOYSA-N
MW468.19 g/mol
LogP2.58
Rot. Bonds2

About 8-bromo-2-(naphthalen-2-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide

8-bromo-2-(naphthalen-2-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide (PubChem CID 46233498) has the molecular formula C22H16Br2N2 and a molecular weight of 468.19 g/mol. Its IUPAC name is 8-bromo-2-(naphthalen-2-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name8-bromo-2-(naphthalen-2-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide
PubChem CID46233498
Molecular FormulaC22H16Br2N2
Molecular Weight468.19 g/mol
Exact Mass465.97
IUPAC Name8-bromo-2-(naphthalen-2-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide
SMILESBrc1cccc2c1[nH]c1c[n+](Cc3ccc4ccccc4c3)ccc12.[Br-]
InChIInChI=1S/C22H15BrN2.BrH/c23-20-7-3-6-19-18-10-11-25(14-21(18)24-22(19)20)13-15-8-9-16-4-1-2-5-17(16)12-15;/h1-12,14H,13H2;1H
InChIKeyWHZWKPMRCWMULU-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 8-bromo-2-(naphthalen-2-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 8-bromo-2-(naphthalen-2-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide (CID 46233498) is 8-bromo-2-(naphthalen-2-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 8-bromo-2-(naphthalen-2-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 8-bromo-2-(naphthalen-2-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide is Brc1cccc2c1[nH]c1c[n+](Cc3ccc4ccccc4c3)ccc12.[Br-].
What is the InChIKey of 8-bromo-2-(naphthalen-2-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is WHZWKPMRCWMULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2.BrH/c23-20-7-3-6-19-18-10-11-25(14-21(18)24-22(19)20)13-15-8-9-16-4-1-2-5-17(16)12-15;/h1-12,14H,13H2;1H.
What are the key properties of 8-bromo-2-(naphthalen-2-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide?
8-bromo-2-(naphthalen-2-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 8-bromo-2-(naphthalen-2-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 46233498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).