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

C20H18Br2N2 — CID 46233466

IUPAC6-bromo-2-(3-phenylpropyl)-9H-pyrido[3,4-b]indol-2-ium bromide
SMILESBrc1ccc2[nH]c3c[n+](CCCc4ccccc4)ccc3c2c1.[Br-]
InChIInChI=1S/C20H17BrN2.BrH/c21-16-8-9-19-18(13-16)17-10-12-23(14-20(17)22-19)11-4-7-15-5-2-1-3-6-15;/h1-3,5-6,8-10,12-14H,4,7,11H2;1H
InChIKeyDIVLSYFLDKMBAI-UHFFFAOYSA-N
MW446.19 g/mol
LogP2.01
Rot. Bonds4

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

6-bromo-2-(3-phenylpropyl)-9H-pyrido[3,4-b]indol-2-ium bromide (PubChem CID 46233466) has the molecular formula C20H18Br2N2 and a molecular weight of 446.19 g/mol. Its IUPAC name is 6-bromo-2-(3-phenylpropyl)-9H-pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name6-bromo-2-(3-phenylpropyl)-9H-pyrido[3,4-b]indol-2-ium bromide
PubChem CID46233466
Molecular FormulaC20H18Br2N2
Molecular Weight446.19 g/mol
Exact Mass443.98
IUPAC Name6-bromo-2-(3-phenylpropyl)-9H-pyrido[3,4-b]indol-2-ium bromide
SMILESBrc1ccc2[nH]c3c[n+](CCCc4ccccc4)ccc3c2c1.[Br-]
InChIInChI=1S/C20H17BrN2.BrH/c21-16-8-9-19-18(13-16)17-10-12-23(14-20(17)22-19)11-4-7-15-5-2-1-3-6-15;/h1-3,5-6,8-10,12-14H,4,7,11H2;1H
InChIKeyDIVLSYFLDKMBAI-UHFFFAOYSA-N
XLogP2.01
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.19
LogP ≤ 52.01
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-(3-phenylpropyl)-9H-pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 6-bromo-2-(3-phenylpropyl)-9H-pyrido[3,4-b]indol-2-ium bromide (CID 46233466) is 6-bromo-2-(3-phenylpropyl)-9H-pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 6-bromo-2-(3-phenylpropyl)-9H-pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 6-bromo-2-(3-phenylpropyl)-9H-pyrido[3,4-b]indol-2-ium bromide is Brc1ccc2[nH]c3c[n+](CCCc4ccccc4)ccc3c2c1.[Br-].
What is the InChIKey of 6-bromo-2-(3-phenylpropyl)-9H-pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is DIVLSYFLDKMBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2.BrH/c21-16-8-9-19-18(13-16)17-10-12-23(14-20(17)22-19)11-4-7-15-5-2-1-3-6-15;/h1-3,5-6,8-10,12-14H,4,7,11H2;1H.
What are the key properties of 6-bromo-2-(3-phenylpropyl)-9H-pyrido[3,4-b]indol-2-ium bromide?
6-bromo-2-(3-phenylpropyl)-9H-pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 446.19 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3-phenylpropyl)-9H-pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 46233466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).