7-bromo-1,1,2-trimethyl-3-pentylbenzo[e]indol-3-ium

C20H25BrN+ — CID 58332550

IUPAC7-bromo-1,1,2-trimethyl-3-pentylbenzo[e]indol-3-ium
SMILESCCCCC[N+]1=C(C)C(C)(C)c2c1ccc1cc(Br)ccc21
InChIInChI=1S/C20H25BrN/c1-5-6-7-12-22-14(2)20(3,4)19-17-10-9-16(21)13-15(17)8-11-18(19)22/h8-11,13H,5-7,12H2,1-4H3/q+1
InChIKeyVNJFRYLASNCAQS-UHFFFAOYSA-N
MW359.33 g/mol
LogP6.19
Rot. Bonds4

About 7-bromo-1,1,2-trimethyl-3-pentylbenzo[e]indol-3-ium

7-bromo-1,1,2-trimethyl-3-pentylbenzo[e]indol-3-ium (PubChem CID 58332550) has the molecular formula C20H25BrN+ and a molecular weight of 359.33 g/mol. Its IUPAC name is 7-bromo-1,1,2-trimethyl-3-pentylbenzo[e]indol-3-ium.

Molecular Properties

Compound Name7-bromo-1,1,2-trimethyl-3-pentylbenzo[e]indol-3-ium
PubChem CID58332550
Molecular FormulaC20H25BrN+
Molecular Weight359.33 g/mol
Exact Mass358.12
IUPAC Name7-bromo-1,1,2-trimethyl-3-pentylbenzo[e]indol-3-ium
SMILESCCCCC[N+]1=C(C)C(C)(C)c2c1ccc1cc(Br)ccc21
InChIInChI=1S/C20H25BrN/c1-5-6-7-12-22-14(2)20(3,4)19-17-10-9-16(21)13-15(17)8-11-18(19)22/h8-11,13H,5-7,12H2,1-4H3/q+1
InChIKeyVNJFRYLASNCAQS-UHFFFAOYSA-N
XLogP6.19
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.33
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7-bromo-1,1,2-trimethyl-3-pentylbenzo[e]indol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,1,2-trimethyl-3-pentylbenzo[e]indol-3-ium?
The IUPAC name of 7-bromo-1,1,2-trimethyl-3-pentylbenzo[e]indol-3-ium (CID 58332550) is 7-bromo-1,1,2-trimethyl-3-pentylbenzo[e]indol-3-ium.
What is the SMILES notation for 7-bromo-1,1,2-trimethyl-3-pentylbenzo[e]indol-3-ium?
The canonical SMILES for 7-bromo-1,1,2-trimethyl-3-pentylbenzo[e]indol-3-ium is CCCCC[N+]1=C(C)C(C)(C)c2c1ccc1cc(Br)ccc21.
What is the InChIKey of 7-bromo-1,1,2-trimethyl-3-pentylbenzo[e]indol-3-ium?
The InChIKey is VNJFRYLASNCAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN/c1-5-6-7-12-22-14(2)20(3,4)19-17-10-9-16(21)13-15(17)8-11-18(19)22/h8-11,13H,5-7,12H2,1-4H3/q+1.
What are the key properties of 7-bromo-1,1,2-trimethyl-3-pentylbenzo[e]indol-3-ium?
7-bromo-1,1,2-trimethyl-3-pentylbenzo[e]indol-3-ium has a molecular weight of 359.33 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,1,2-trimethyl-3-pentylbenzo[e]indol-3-ium is sourced from PubChem (CID 58332550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).