1-butyl-2-methylbenzo[cd]indol-1-ium

C16H18N+ — CID 42597348

IUPAC1-butyl-2-methylbenzo[cd]indol-1-ium
SMILESCCCC[N+]1=C(C)c2cccc3cccc1c23
InChIInChI=1S/C16H18N/c1-3-4-11-17-12(2)14-9-5-7-13-8-6-10-15(17)16(13)14/h5-10H,3-4,11H2,1-2H3/q+1
InChIKeyREWNPMUUSQLHDJ-UHFFFAOYSA-N
MW224.33 g/mol
LogP4.11
Rot. Bonds3

About 1-butyl-2-methylbenzo[cd]indol-1-ium

1-butyl-2-methylbenzo[cd]indol-1-ium (PubChem CID 42597348) has the molecular formula C16H18N+ and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-butyl-2-methylbenzo[cd]indol-1-ium.

Molecular Properties

Compound Name1-butyl-2-methylbenzo[cd]indol-1-ium
PubChem CID42597348
Molecular FormulaC16H18N+
Molecular Weight224.33 g/mol
Exact Mass224.14
IUPAC Name1-butyl-2-methylbenzo[cd]indol-1-ium
SMILESCCCC[N+]1=C(C)c2cccc3cccc1c23
InChIInChI=1S/C16H18N/c1-3-4-11-17-12(2)14-9-5-7-13-8-6-10-15(17)16(13)14/h5-10H,3-4,11H2,1-2H3/q+1
InChIKeyREWNPMUUSQLHDJ-UHFFFAOYSA-N
XLogP4.11
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 54.11
H-Bond Donors ≤ 50
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 1-butyl-2-methylbenzo[cd]indol-1-ium?
The IUPAC name of 1-butyl-2-methylbenzo[cd]indol-1-ium (CID 42597348) is 1-butyl-2-methylbenzo[cd]indol-1-ium.
What is the SMILES notation for 1-butyl-2-methylbenzo[cd]indol-1-ium?
The canonical SMILES for 1-butyl-2-methylbenzo[cd]indol-1-ium is CCCC[N+]1=C(C)c2cccc3cccc1c23.
What is the InChIKey of 1-butyl-2-methylbenzo[cd]indol-1-ium?
The InChIKey is REWNPMUUSQLHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N/c1-3-4-11-17-12(2)14-9-5-7-13-8-6-10-15(17)16(13)14/h5-10H,3-4,11H2,1-2H3/q+1.
What are the key properties of 1-butyl-2-methylbenzo[cd]indol-1-ium?
1-butyl-2-methylbenzo[cd]indol-1-ium has a molecular weight of 224.33 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methylbenzo[cd]indol-1-ium is sourced from PubChem (CID 42597348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).