2-carboxyphenolate;9-(4-pyridin-1-ium-1-ylbutyl)icosan-8-one

C36H57NO4 — CID 158361690

IUPAC2-carboxyphenolate;9-(4-pyridin-1-ium-1-ylbutyl)icosan-8-one
SMILESCCCCCCCCCCCC(CCCC[n+]1ccccc1)C(=O)CCCCCCC.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C29H52NO.C7H6O3/c1-3-5-7-9-10-11-12-14-16-22-28(29(31)24-17-13-8-6-4-2)23-18-21-27-30-25-19-15-20-26-30;8-6-4-2-1-3-5(6)7(9)10/h15,19-20,25-26,28H,3-14,16-18,21-24,27H2,1-2H3;1-4,8H,(H,9,10)/q+1;/p-1
InChIKeyGTNUHPJCTSSKNP-UHFFFAOYSA-M
MW567.86 g/mol
LogP9.07
Rot. Bonds23

About 2-carboxyphenolate;9-(4-pyridin-1-ium-1-ylbutyl)icosan-8-one

2-carboxyphenolate;9-(4-pyridin-1-ium-1-ylbutyl)icosan-8-one (PubChem CID 158361690) has the molecular formula C36H57NO4 and a molecular weight of 567.86 g/mol. Its IUPAC name is 2-carboxyphenolate;9-(4-pyridin-1-ium-1-ylbutyl)icosan-8-one.

Molecular Properties

Compound Name2-carboxyphenolate;9-(4-pyridin-1-ium-1-ylbutyl)icosan-8-one
PubChem CID158361690
Molecular FormulaC36H57NO4
Molecular Weight567.86 g/mol
Exact Mass567.43
IUPAC Name2-carboxyphenolate;9-(4-pyridin-1-ium-1-ylbutyl)icosan-8-one
SMILESCCCCCCCCCCCC(CCCC[n+]1ccccc1)C(=O)CCCCCCC.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C29H52NO.C7H6O3/c1-3-5-7-9-10-11-12-14-16-22-28(29(31)24-17-13-8-6-4-2)23-18-21-27-30-25-19-15-20-26-30;8-6-4-2-1-3-5(6)7(9)10/h15,19-20,25-26,28H,3-14,16-18,21-24,27H2,1-2H3;1-4,8H,(H,9,10)/q+1;/p-1
InChIKeyGTNUHPJCTSSKNP-UHFFFAOYSA-M
XLogP9.07
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.86
LogP ≤ 59.07
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

2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium)
CID 67781958
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CID 88674106
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
2-(2-oxotetradecanoyl)benzoic acid
CID 139595618
2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate
CID 139053931
decane;phthalic acid
CID 158763790
2-carboxyphenolate;1-dodecyl-3-methylimidazol-3-ium
CID 163323136
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate
CID 44597381
2-carboxy-6-[12-(1-hexadecylpyridin-1-ium-3-yl)dodecanoyl]phenolate
CID 67944681

Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;9-(4-pyridin-1-ium-1-ylbutyl)icosan-8-one?
The IUPAC name of 2-carboxyphenolate;9-(4-pyridin-1-ium-1-ylbutyl)icosan-8-one (CID 158361690) is 2-carboxyphenolate;9-(4-pyridin-1-ium-1-ylbutyl)icosan-8-one.
What is the SMILES notation for 2-carboxyphenolate;9-(4-pyridin-1-ium-1-ylbutyl)icosan-8-one?
The canonical SMILES for 2-carboxyphenolate;9-(4-pyridin-1-ium-1-ylbutyl)icosan-8-one is CCCCCCCCCCCC(CCCC[n+]1ccccc1)C(=O)CCCCCCC.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-carboxyphenolate;9-(4-pyridin-1-ium-1-ylbutyl)icosan-8-one?
The InChIKey is GTNUHPJCTSSKNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H52NO.C7H6O3/c1-3-5-7-9-10-11-12-14-16-22-28(29(31)24-17-13-8-6-4-2)23-18-21-27-30-25-19-15-20-26-30;8-6-4-2-1-3-5(6)7(9)10/h15,19-20,25-26,28H,3-14,16-18,21-24,27H2,1-2H3;1-4,8H,(H,9,10)/q+1;/p-1.
What are the key properties of 2-carboxyphenolate;9-(4-pyridin-1-ium-1-ylbutyl)icosan-8-one?
2-carboxyphenolate;9-(4-pyridin-1-ium-1-ylbutyl)icosan-8-one has a molecular weight of 567.86 g/mol, XLogP of 9.07, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;9-(4-pyridin-1-ium-1-ylbutyl)icosan-8-one is sourced from PubChem (CID 158361690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).