didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate

C28H48NO4+ — CID 13473433

IUPACdidecyl 1-methylpyridin-1-ium-3,5-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCC)c[n+](C)c1
InChIInChI=1S/C28H48NO4/c1-4-6-8-10-12-14-16-18-20-32-27(30)25-22-26(24-29(3)23-25)28(31)33-21-19-17-15-13-11-9-7-5-2/h22-24H,4-21H2,1-3H3/q+1
InChIKeyYCHJUMNHSTWRAI-UHFFFAOYSA-N
MW462.70 g/mol
LogP7.11
Rot. Bonds20

About didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate

didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate (PubChem CID 13473433) has the molecular formula C28H48NO4+ and a molecular weight of 462.70 g/mol. Its IUPAC name is didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate.

Molecular Properties

Compound Namedidecyl 1-methylpyridin-1-ium-3,5-dicarboxylate
PubChem CID13473433
Molecular FormulaC28H48NO4+
Molecular Weight462.70 g/mol
Exact Mass462.36
IUPAC Namedidecyl 1-methylpyridin-1-ium-3,5-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCC)c[n+](C)c1
InChIInChI=1S/C28H48NO4/c1-4-6-8-10-12-14-16-18-20-32-27(30)25-22-26(24-29(3)23-25)28(31)33-21-19-17-15-13-11-9-7-5-2/h22-24H,4-21H2,1-3H3/q+1
InChIKeyYCHJUMNHSTWRAI-UHFFFAOYSA-N
XLogP7.11
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.70
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate
CID 101335307
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
triacontyl 4-methylbenzoate
CID 151561667
tetradecyl 4-aminobenzoate
CID 66970570

Frequently Asked Questions

What is the IUPAC name of didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate?
The IUPAC name of didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate (CID 13473433) is didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate.
What is the SMILES notation for didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate?
The canonical SMILES for didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate is CCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCC)c[n+](C)c1.
What is the InChIKey of didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate?
The InChIKey is YCHJUMNHSTWRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48NO4/c1-4-6-8-10-12-14-16-18-20-32-27(30)25-22-26(24-29(3)23-25)28(31)33-21-19-17-15-13-11-9-7-5-2/h22-24H,4-21H2,1-3H3/q+1.
What are the key properties of didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate?
didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate has a molecular weight of 462.70 g/mol, XLogP of 7.11, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate is sourced from PubChem (CID 13473433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).