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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Related Compounds

2-benzyl-9H-pyrido[3,4-b]indol-2-ium
CID 46907599
2-benzyl-8-bromoisoquinolin-2-ium
CID 139740242
1-[(4-bromophenyl)methyl]-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium dihexafluorophosphate
CID 11434180
(2-benzyl-9H-pyrido[3,4-b]indol-2-ium-7-yl)methanol
CID 91235494
6-chloro-2-[[3-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium
CID 44578521
3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]-1H-indole
CID 71560994
2-benzylisoquinolin-2-ium bromide
CID 10968580
2-[12-(9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium
CID 46222895
2-[9-(9H-pyrido[3,4-b]indol-2-ium-2-yl)nonyl]-9H-pyrido[3,4-b]indol-2-ium
CID 46222889
2-benzyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide
CID 71683150
16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene
CID 86153881
10-bromo-11H-[1]benzothiolo[3,2-b]carbazole
CID 142468905

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).