2-carboxy-6-[12-(1-hexadecylpyridin-1-ium-3-yl)dodecanoyl]phenolate

C40H63NO4 — CID 67944681

IUPAC2-carboxy-6-[12-(1-hexadecylpyridin-1-ium-3-yl)dodecanoyl]phenolate
SMILESCCCCCCCCCCCCCCCC[n+]1cccc(CCCCCCCCCCCC(=O)c2cccc(C(=O)O)c2[O-])c1
InChIInChI=1S/C40H63NO4/c1-2-3-4-5-6-7-8-9-10-11-15-18-21-24-32-41-33-26-28-35(34-41)27-22-19-16-13-12-14-17-20-23-31-38(42)36-29-25-30-37(39(36)43)40(44)45/h25-26,28-30,33-34H,2-24,27,31-32H2,1H3,(H-,42,43,44,45)
InChIKeyRNLZGBCXSSVEFT-UHFFFAOYSA-N
MW621.95 g/mol
LogP10.55
Rot. Bonds29

About 2-carboxy-6-[12-(1-hexadecylpyridin-1-ium-3-yl)dodecanoyl]phenolate

2-carboxy-6-[12-(1-hexadecylpyridin-1-ium-3-yl)dodecanoyl]phenolate (PubChem CID 67944681) has the molecular formula C40H63NO4 and a molecular weight of 621.95 g/mol. Its IUPAC name is 2-carboxy-6-[12-(1-hexadecylpyridin-1-ium-3-yl)dodecanoyl]phenolate.

Molecular Properties

Compound Name2-carboxy-6-[12-(1-hexadecylpyridin-1-ium-3-yl)dodecanoyl]phenolate
PubChem CID67944681
Molecular FormulaC40H63NO4
Molecular Weight621.95 g/mol
Exact Mass621.48
IUPAC Name2-carboxy-6-[12-(1-hexadecylpyridin-1-ium-3-yl)dodecanoyl]phenolate
SMILESCCCCCCCCCCCCCCCC[n+]1cccc(CCCCCCCCCCCC(=O)c2cccc(C(=O)O)c2[O-])c1
InChIInChI=1S/C40H63NO4/c1-2-3-4-5-6-7-8-9-10-11-15-18-21-24-32-41-33-26-28-35(34-41)27-22-19-16-13-12-14-17-20-23-31-38(42)36-29-25-30-37(39(36)43)40(44)45/h25-26,28-30,33-34H,2-24,27,31-32H2,1H3,(H-,42,43,44,45)
InChIKeyRNLZGBCXSSVEFT-UHFFFAOYSA-N
XLogP10.55
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.95
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131
1-nonadecyl-3-octylpyridin-1-ium
CID 69390200
1-dodecyl-3-heptylpyridin-1-ium
CID 69392967
3-butyl-1-octylpyridin-1-ium acetate
CID 171569545
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-6-[12-(1-hexadecylpyridin-1-ium-3-yl)dodecanoyl]phenolate?
The IUPAC name of 2-carboxy-6-[12-(1-hexadecylpyridin-1-ium-3-yl)dodecanoyl]phenolate (CID 67944681) is 2-carboxy-6-[12-(1-hexadecylpyridin-1-ium-3-yl)dodecanoyl]phenolate.
What is the SMILES notation for 2-carboxy-6-[12-(1-hexadecylpyridin-1-ium-3-yl)dodecanoyl]phenolate?
The canonical SMILES for 2-carboxy-6-[12-(1-hexadecylpyridin-1-ium-3-yl)dodecanoyl]phenolate is CCCCCCCCCCCCCCCC[n+]1cccc(CCCCCCCCCCCC(=O)c2cccc(C(=O)O)c2[O-])c1.
What is the InChIKey of 2-carboxy-6-[12-(1-hexadecylpyridin-1-ium-3-yl)dodecanoyl]phenolate?
The InChIKey is RNLZGBCXSSVEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H63NO4/c1-2-3-4-5-6-7-8-9-10-11-15-18-21-24-32-41-33-26-28-35(34-41)27-22-19-16-13-12-14-17-20-23-31-38(42)36-29-25-30-37(39(36)43)40(44)45/h25-26,28-30,33-34H,2-24,27,31-32H2,1H3,(H-,42,43,44,45).
What are the key properties of 2-carboxy-6-[12-(1-hexadecylpyridin-1-ium-3-yl)dodecanoyl]phenolate?
2-carboxy-6-[12-(1-hexadecylpyridin-1-ium-3-yl)dodecanoyl]phenolate has a molecular weight of 621.95 g/mol, XLogP of 10.55, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-6-[12-(1-hexadecylpyridin-1-ium-3-yl)dodecanoyl]phenolate is sourced from PubChem (CID 67944681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).