1-[4-(2-cyanoethyl)-2,6-dimethylphenyl]-10-methylacridin-10-ium-9-carboxylic acid

C26H23N2O2+ — CID 54514808

IUPAC1-[4-(2-cyanoethyl)-2,6-dimethylphenyl]-10-methylacridin-10-ium-9-carboxylic acid
SMILESCc1cc(CCC#N)cc(C)c1-c1cccc2c1c(C(=O)O)c1ccccc1[n+]2C
InChIInChI=1S/C26H22N2O2/c1-16-14-18(8-7-13-27)15-17(2)23(16)20-10-6-12-22-24(20)25(26(29)30)19-9-4-5-11-21(19)28(22)3/h4-6,9-12,14-15H,7-8H2,1-3H3/p+1
InChIKeyYLRDMCMIUBQMPO-UHFFFAOYSA-O
MW395.48 g/mol
LogP5.26
Rot. Bonds4

About 1-[4-(2-cyanoethyl)-2,6-dimethylphenyl]-10-methylacridin-10-ium-9-carboxylic acid

1-[4-(2-cyanoethyl)-2,6-dimethylphenyl]-10-methylacridin-10-ium-9-carboxylic acid (PubChem CID 54514808) has the molecular formula C26H23N2O2+ and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-[4-(2-cyanoethyl)-2,6-dimethylphenyl]-10-methylacridin-10-ium-9-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-cyanoethyl)-2,6-dimethylphenyl]-10-methylacridin-10-ium-9-carboxylic acid
PubChem CID54514808
Molecular FormulaC26H23N2O2+
Molecular Weight395.48 g/mol
Exact Mass395.18
IUPAC Name1-[4-(2-cyanoethyl)-2,6-dimethylphenyl]-10-methylacridin-10-ium-9-carboxylic acid
SMILESCc1cc(CCC#N)cc(C)c1-c1cccc2c1c(C(=O)O)c1ccccc1[n+]2C
InChIInChI=1S/C26H22N2O2/c1-16-14-18(8-7-13-27)15-17(2)23(16)20-10-6-12-22-24(20)25(26(29)30)19-9-4-5-11-21(19)28(22)3/h4-6,9-12,14-15H,7-8H2,1-3H3/p+1
InChIKeyYLRDMCMIUBQMPO-UHFFFAOYSA-O
XLogP5.26
TPSA64.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-cyanoethyl)-2,6-dimethylphenyl]acridine-1-carboxylic acid
CID 87792613
10-methylacridin-10-ium-9-carboxylic acid;yttrium
CID 167515495
2,3-difluoro-10-methyl-1-phenylacridin-10-ium-9-carboxylic acid
CID 140979144
CID 87590987
CID 87590987
4-(2-cyanoethyl)benzoic acid
CID 19879196
3-(2-cyanoethyl)-4-methylbenzoic acid
CID 131050997
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 14855202
benzyl 2-(10-methylacridin-10-ium-9-yl)-2-oxoacetate
CID 89172589
benzo[k]fluoranthene-7,12-dicarboxylic acid
CID 170873622
2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid
CID 134621487
9-(8-acridin-9-ylnaphthalen-1-yl)-10-methylacridin-10-ium
CID 101357954
acetic acid;2-phenylacetonitrile
CID 67811992

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyanoethyl)-2,6-dimethylphenyl]-10-methylacridin-10-ium-9-carboxylic acid?
The IUPAC name of 1-[4-(2-cyanoethyl)-2,6-dimethylphenyl]-10-methylacridin-10-ium-9-carboxylic acid (CID 54514808) is 1-[4-(2-cyanoethyl)-2,6-dimethylphenyl]-10-methylacridin-10-ium-9-carboxylic acid.
What is the SMILES notation for 1-[4-(2-cyanoethyl)-2,6-dimethylphenyl]-10-methylacridin-10-ium-9-carboxylic acid?
The canonical SMILES for 1-[4-(2-cyanoethyl)-2,6-dimethylphenyl]-10-methylacridin-10-ium-9-carboxylic acid is Cc1cc(CCC#N)cc(C)c1-c1cccc2c1c(C(=O)O)c1ccccc1[n+]2C.
What is the InChIKey of 1-[4-(2-cyanoethyl)-2,6-dimethylphenyl]-10-methylacridin-10-ium-9-carboxylic acid?
The InChIKey is YLRDMCMIUBQMPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22N2O2/c1-16-14-18(8-7-13-27)15-17(2)23(16)20-10-6-12-22-24(20)25(26(29)30)19-9-4-5-11-21(19)28(22)3/h4-6,9-12,14-15H,7-8H2,1-3H3/p+1.
What are the key properties of 1-[4-(2-cyanoethyl)-2,6-dimethylphenyl]-10-methylacridin-10-ium-9-carboxylic acid?
1-[4-(2-cyanoethyl)-2,6-dimethylphenyl]-10-methylacridin-10-ium-9-carboxylic acid has a molecular weight of 395.48 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyanoethyl)-2,6-dimethylphenyl]-10-methylacridin-10-ium-9-carboxylic acid is sourced from PubChem (CID 54514808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).