4-[(3,3-dimethylindol-1-ium-1-yl)methyl]benzoic acid

C18H18NO2+ — CID 134811639

IUPAC4-[(3,3-dimethylindol-1-ium-1-yl)methyl]benzoic acid
SMILESCC1(C)C=[N+](Cc2ccc(C(=O)O)cc2)c2ccccc21
InChIInChI=1S/C18H17NO2/c1-18(2)12-19(16-6-4-3-5-15(16)18)11-13-7-9-14(10-8-13)17(20)21/h3-10,12H,11H2,1-2H3/p+1
InChIKeyRCQOMYCCJOYJNX-UHFFFAOYSA-O
MW280.35 g/mol
LogP3.59
Rot. Bonds3

About 4-[(3,3-dimethylindol-1-ium-1-yl)methyl]benzoic acid

4-[(3,3-dimethylindol-1-ium-1-yl)methyl]benzoic acid (PubChem CID 134811639) has the molecular formula C18H18NO2+ and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-[(3,3-dimethylindol-1-ium-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3,3-dimethylindol-1-ium-1-yl)methyl]benzoic acid
PubChem CID134811639
Molecular FormulaC18H18NO2+
Molecular Weight280.35 g/mol
Exact Mass280.13
IUPAC Name4-[(3,3-dimethylindol-1-ium-1-yl)methyl]benzoic acid
SMILESCC1(C)C=[N+](Cc2ccc(C(=O)O)cc2)c2ccccc21
InChIInChI=1S/C18H17NO2/c1-18(2)12-19(16-6-4-3-5-15(16)18)11-13-7-9-14(10-8-13)17(20)21/h3-10,12H,11H2,1-2H3/p+1
InChIKeyRCQOMYCCJOYJNX-UHFFFAOYSA-O
XLogP3.59
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.59
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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Related Compounds

1-[(4-carboxyphenyl)methyl]-6-methylpyridin-1-ium-3-carboxylic acid
CID 123627374
4-ethylbenzoic acid;formaldehyde
CID 155718391
4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid
CID 141175126
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 86074431
3,3-dimethylindene-1-carboxylic acid
CID 82075339
ethylbenzene;4-hydroxybenzoic acid
CID 67658801
benzoic acid;methanol
CID 67901482
4-ethylphenol;4-hydroxybenzoic acid
CID 158740772
1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride
CID 69331044
terephthalic acid
CID 160582437
Benzoic acid--(dimethylsilyl)methanol (1/1)
CID 86245647

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethylindol-1-ium-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(3,3-dimethylindol-1-ium-1-yl)methyl]benzoic acid (CID 134811639) is 4-[(3,3-dimethylindol-1-ium-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3,3-dimethylindol-1-ium-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(3,3-dimethylindol-1-ium-1-yl)methyl]benzoic acid is CC1(C)C=[N+](Cc2ccc(C(=O)O)cc2)c2ccccc21.
What is the InChIKey of 4-[(3,3-dimethylindol-1-ium-1-yl)methyl]benzoic acid?
The InChIKey is RCQOMYCCJOYJNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17NO2/c1-18(2)12-19(16-6-4-3-5-15(16)18)11-13-7-9-14(10-8-13)17(20)21/h3-10,12H,11H2,1-2H3/p+1.
What are the key properties of 4-[(3,3-dimethylindol-1-ium-1-yl)methyl]benzoic acid?
4-[(3,3-dimethylindol-1-ium-1-yl)methyl]benzoic acid has a molecular weight of 280.35 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethylindol-1-ium-1-yl)methyl]benzoic acid is sourced from PubChem (CID 134811639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).