6-bromo-2-(4-methylphenyl)-1-prop-2-enylbenzo[cd]indol-1-ium

C21H17BrN+ — CID 58659769

IUPAC6-bromo-2-(4-methylphenyl)-1-prop-2-enylbenzo[cd]indol-1-ium
SMILESC=CC[N+]1=C(c2ccc(C)cc2)c2cccc3c(Br)ccc1c23
InChIInChI=1S/C21H17BrN/c1-3-13-23-19-12-11-18(22)16-5-4-6-17(20(16)19)21(23)15-9-7-14(2)8-10-15/h3-12H,1,13H2,2H3/q+1
InChIKeyFTHXGSYKTJCUTG-UHFFFAOYSA-N
MW363.28 g/mol
LogP5.59
Rot. Bonds3

About 6-bromo-2-(4-methylphenyl)-1-prop-2-enylbenzo[cd]indol-1-ium

6-bromo-2-(4-methylphenyl)-1-prop-2-enylbenzo[cd]indol-1-ium (PubChem CID 58659769) has the molecular formula C21H17BrN+ and a molecular weight of 363.28 g/mol. Its IUPAC name is 6-bromo-2-(4-methylphenyl)-1-prop-2-enylbenzo[cd]indol-1-ium.

Molecular Properties

Compound Name6-bromo-2-(4-methylphenyl)-1-prop-2-enylbenzo[cd]indol-1-ium
PubChem CID58659769
Molecular FormulaC21H17BrN+
Molecular Weight363.28 g/mol
Exact Mass362.05
IUPAC Name6-bromo-2-(4-methylphenyl)-1-prop-2-enylbenzo[cd]indol-1-ium
SMILESC=CC[N+]1=C(c2ccc(C)cc2)c2cccc3c(Br)ccc1c23
InChIInChI=1S/C21H17BrN/c1-3-13-23-19-12-11-18(22)16-5-4-6-17(20(16)19)21(23)15-9-7-14(2)8-10-15/h3-12H,1,13H2,2H3/q+1
InChIKeyFTHXGSYKTJCUTG-UHFFFAOYSA-N
XLogP5.59
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.28
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-methylphenyl)-1-prop-2-enylbenzo[cd]indol-1-ium?
The IUPAC name of 6-bromo-2-(4-methylphenyl)-1-prop-2-enylbenzo[cd]indol-1-ium (CID 58659769) is 6-bromo-2-(4-methylphenyl)-1-prop-2-enylbenzo[cd]indol-1-ium.
What is the SMILES notation for 6-bromo-2-(4-methylphenyl)-1-prop-2-enylbenzo[cd]indol-1-ium?
The canonical SMILES for 6-bromo-2-(4-methylphenyl)-1-prop-2-enylbenzo[cd]indol-1-ium is C=CC[N+]1=C(c2ccc(C)cc2)c2cccc3c(Br)ccc1c23.
What is the InChIKey of 6-bromo-2-(4-methylphenyl)-1-prop-2-enylbenzo[cd]indol-1-ium?
The InChIKey is FTHXGSYKTJCUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN/c1-3-13-23-19-12-11-18(22)16-5-4-6-17(20(16)19)21(23)15-9-7-14(2)8-10-15/h3-12H,1,13H2,2H3/q+1.
What are the key properties of 6-bromo-2-(4-methylphenyl)-1-prop-2-enylbenzo[cd]indol-1-ium?
6-bromo-2-(4-methylphenyl)-1-prop-2-enylbenzo[cd]indol-1-ium has a molecular weight of 363.28 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-methylphenyl)-1-prop-2-enylbenzo[cd]indol-1-ium is sourced from PubChem (CID 58659769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).