4-[6-methyl-2-(2-methylprop-1-enyl)benzo[cd]indol-1-ium-1-yl]butanoic acid

C20H22NO2+ — CID 161002607

IUPAC4-[6-methyl-2-(2-methylprop-1-enyl)benzo[cd]indol-1-ium-1-yl]butanoic acid
SMILESCC(C)=CC1=[N+](CCCC(=O)O)c2ccc(C)c3cccc1c23
InChIInChI=1S/C20H21NO2/c1-13(2)12-18-16-7-4-6-15-14(3)9-10-17(20(15)16)21(18)11-5-8-19(22)23/h4,6-7,9-10,12H,5,8,11H2,1-3H3/p+1
InChIKeyTWBRXBMSNSZLQP-UHFFFAOYSA-O
MW308.40 g/mol
LogP4.43
Rot. Bonds5

About 4-[6-methyl-2-(2-methylprop-1-enyl)benzo[cd]indol-1-ium-1-yl]butanoic acid

4-[6-methyl-2-(2-methylprop-1-enyl)benzo[cd]indol-1-ium-1-yl]butanoic acid (PubChem CID 161002607) has the molecular formula C20H22NO2+ and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-[6-methyl-2-(2-methylprop-1-enyl)benzo[cd]indol-1-ium-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-methyl-2-(2-methylprop-1-enyl)benzo[cd]indol-1-ium-1-yl]butanoic acid
PubChem CID161002607
Molecular FormulaC20H22NO2+
Molecular Weight308.40 g/mol
Exact Mass308.16
IUPAC Name4-[6-methyl-2-(2-methylprop-1-enyl)benzo[cd]indol-1-ium-1-yl]butanoic acid
SMILESCC(C)=CC1=[N+](CCCC(=O)O)c2ccc(C)c3cccc1c23
InChIInChI=1S/C20H21NO2/c1-13(2)12-18-16-7-4-6-15-14(3)9-10-17(20(15)16)21(18)11-5-8-19(22)23/h4,6-7,9-10,12H,5,8,11H2,1-3H3/p+1
InChIKeyTWBRXBMSNSZLQP-UHFFFAOYSA-O
XLogP4.43
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-[6-methyl-2-(2-methylprop-1-enyl)benzo[cd]indol-1-ium-1-yl]butanoic acid?
The IUPAC name of 4-[6-methyl-2-(2-methylprop-1-enyl)benzo[cd]indol-1-ium-1-yl]butanoic acid (CID 161002607) is 4-[6-methyl-2-(2-methylprop-1-enyl)benzo[cd]indol-1-ium-1-yl]butanoic acid.
What is the SMILES notation for 4-[6-methyl-2-(2-methylprop-1-enyl)benzo[cd]indol-1-ium-1-yl]butanoic acid?
The canonical SMILES for 4-[6-methyl-2-(2-methylprop-1-enyl)benzo[cd]indol-1-ium-1-yl]butanoic acid is CC(C)=CC1=[N+](CCCC(=O)O)c2ccc(C)c3cccc1c23.
What is the InChIKey of 4-[6-methyl-2-(2-methylprop-1-enyl)benzo[cd]indol-1-ium-1-yl]butanoic acid?
The InChIKey is TWBRXBMSNSZLQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21NO2/c1-13(2)12-18-16-7-4-6-15-14(3)9-10-17(20(15)16)21(18)11-5-8-19(22)23/h4,6-7,9-10,12H,5,8,11H2,1-3H3/p+1.
What are the key properties of 4-[6-methyl-2-(2-methylprop-1-enyl)benzo[cd]indol-1-ium-1-yl]butanoic acid?
4-[6-methyl-2-(2-methylprop-1-enyl)benzo[cd]indol-1-ium-1-yl]butanoic acid has a molecular weight of 308.40 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-2-(2-methylprop-1-enyl)benzo[cd]indol-1-ium-1-yl]butanoic acid is sourced from PubChem (CID 161002607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).