2,3,4-tris-decyl-5,6-dimethylpyridin-1-ium-1-carboxylic acid

C38H70NO2+ — CID 69480063

IUPAC2,3,4-tris-decyl-5,6-dimethylpyridin-1-ium-1-carboxylic acid
SMILESCCCCCCCCCCc1c(C)c(C)[n+](C(=O)O)c(CCCCCCCCCC)c1CCCCCCCCCC
InChIInChI=1S/C38H69NO2/c1-6-9-12-15-18-21-24-27-30-35-33(4)34(5)39(38(40)41)37(32-29-26-23-20-17-14-11-8-3)36(35)31-28-25-22-19-16-13-10-7-2/h6-32H2,1-5H3/p+1
InChIKeyVUUNZNAFGUHVBZ-UHFFFAOYSA-O
MW572.98 g/mol
LogP12.17
Rot. Bonds27

About 2,3,4-tris-decyl-5,6-dimethylpyridin-1-ium-1-carboxylic acid

2,3,4-tris-decyl-5,6-dimethylpyridin-1-ium-1-carboxylic acid (PubChem CID 69480063) has the molecular formula C38H70NO2+ and a molecular weight of 572.98 g/mol. Its IUPAC name is 2,3,4-tris-decyl-5,6-dimethylpyridin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name2,3,4-tris-decyl-5,6-dimethylpyridin-1-ium-1-carboxylic acid
PubChem CID69480063
Molecular FormulaC38H70NO2+
Molecular Weight572.98 g/mol
Exact Mass572.54
IUPAC Name2,3,4-tris-decyl-5,6-dimethylpyridin-1-ium-1-carboxylic acid
SMILESCCCCCCCCCCc1c(C)c(C)[n+](C(=O)O)c(CCCCCCCCCC)c1CCCCCCCCCC
InChIInChI=1S/C38H69NO2/c1-6-9-12-15-18-21-24-27-30-35-33(4)34(5)39(38(40)41)37(32-29-26-23-20-17-14-11-8-3)36(35)31-28-25-22-19-16-13-10-7-2/h6-32H2,1-5H3/p+1
InChIKeyVUUNZNAFGUHVBZ-UHFFFAOYSA-O
XLogP12.17
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.98
LogP ≤ 512.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5,6-hexakis-decylpyridin-1-ium chloride
CID 23615634
2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid
CID 175131285
2,3-di(icosyl)terephthalic acid
CID 89482295
2-nonyl-3-pentylterephthalic acid
CID 122470238
2,3-dihexadecylterephthalic acid
CID 70135464
2-dodecyl-1-methylpyridin-1-ium-3-carboxylic acid
CID 69478581
2-icosyl-1-methylpyridin-1-ium-3-carboxylic acid
CID 69478588
3-icosyl-1,2-dimethylpyridin-1-ium-4-carboxylic acid
CID 69480695
4-dodecyl-1,3,5-trimethylpyrrole-2-carboxylic acid
CID 57328499
2-(2-iodyl-3,4,5,6-tetraoctylphenyl)acetic acid
CID 23357049
1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene
CID 59510137
2-butyl-5,6-diheptyl-4-methyl-3-propylphenol
CID 139832227

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris-decyl-5,6-dimethylpyridin-1-ium-1-carboxylic acid?
The IUPAC name of 2,3,4-tris-decyl-5,6-dimethylpyridin-1-ium-1-carboxylic acid (CID 69480063) is 2,3,4-tris-decyl-5,6-dimethylpyridin-1-ium-1-carboxylic acid.
What is the SMILES notation for 2,3,4-tris-decyl-5,6-dimethylpyridin-1-ium-1-carboxylic acid?
The canonical SMILES for 2,3,4-tris-decyl-5,6-dimethylpyridin-1-ium-1-carboxylic acid is CCCCCCCCCCc1c(C)c(C)[n+](C(=O)O)c(CCCCCCCCCC)c1CCCCCCCCCC.
What is the InChIKey of 2,3,4-tris-decyl-5,6-dimethylpyridin-1-ium-1-carboxylic acid?
The InChIKey is VUUNZNAFGUHVBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H69NO2/c1-6-9-12-15-18-21-24-27-30-35-33(4)34(5)39(38(40)41)37(32-29-26-23-20-17-14-11-8-3)36(35)31-28-25-22-19-16-13-10-7-2/h6-32H2,1-5H3/p+1.
What are the key properties of 2,3,4-tris-decyl-5,6-dimethylpyridin-1-ium-1-carboxylic acid?
2,3,4-tris-decyl-5,6-dimethylpyridin-1-ium-1-carboxylic acid has a molecular weight of 572.98 g/mol, XLogP of 12.17, 27 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris-decyl-5,6-dimethylpyridin-1-ium-1-carboxylic acid is sourced from PubChem (CID 69480063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).