(1-amino-1-hydroxy-3-oxo-2-tetradecanoylhexadecyl)-oxido-oxophosphanium

C30H58NO5P — CID 144829713

IUPAC(1-amino-1-hydroxy-3-oxo-2-tetradecanoylhexadecyl)-oxido-oxophosphanium
SMILESCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCC)C(N)(O)[P+](=O)[O-]
InChIInChI=1S/C30H58NO5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(32)29(30(31,34)37(35)36)28(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,34H,3-26,31H2,1-2H3
InChIKeyUZFPUSGCSFALAP-UHFFFAOYSA-N
MW543.77 g/mol
LogP7.85
Rot. Bonds28

About (1-amino-1-hydroxy-3-oxo-2-tetradecanoylhexadecyl)-oxido-oxophosphanium

(1-amino-1-hydroxy-3-oxo-2-tetradecanoylhexadecyl)-oxido-oxophosphanium (PubChem CID 144829713) has the molecular formula C30H58NO5P and a molecular weight of 543.77 g/mol. Its IUPAC name is (1-amino-1-hydroxy-3-oxo-2-tetradecanoylhexadecyl)-oxido-oxophosphanium.

Molecular Properties

Compound Name(1-amino-1-hydroxy-3-oxo-2-tetradecanoylhexadecyl)-oxido-oxophosphanium
PubChem CID144829713
Molecular FormulaC30H58NO5P
Molecular Weight543.77 g/mol
Exact Mass543.41
IUPAC Name(1-amino-1-hydroxy-3-oxo-2-tetradecanoylhexadecyl)-oxido-oxophosphanium
SMILESCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCC)C(N)(O)[P+](=O)[O-]
InChIInChI=1S/C30H58NO5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(32)29(30(31,34)37(35)36)28(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,34H,3-26,31H2,1-2H3
InChIKeyUZFPUSGCSFALAP-UHFFFAOYSA-N
XLogP7.85
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.77
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(1-amino-1-sulfanylethyl)-3-oxoicosanoic acid
CID 57134143
bis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium
CID 156637967
2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid
CID 174900776
methyl 2-fluoro-3-oxododecanoate
CID 141197568
oxido-oxo-(1,2,3-trihydroxy-4-oxo-3-tetradecanoylheptadecan-2-yl)phosphanium
CID 174454763
2-methylhexadecan-3-one
CID 58030381
25-methylnonatetracontane-24,26-dione
CID 173069947
3-hydroxy-2,2-dimethylundecan-4-one
CID 103456168
15,16-dihydroxy-15-(1-hydroxy-2-oxotridecyl)triacontane-14,17-dione
CID 87430061
19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
CID 88510865
16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione
CID 18510098
octadecane-9,10-dione
CID 10902085

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-hydroxy-3-oxo-2-tetradecanoylhexadecyl)-oxido-oxophosphanium?
The IUPAC name of (1-amino-1-hydroxy-3-oxo-2-tetradecanoylhexadecyl)-oxido-oxophosphanium (CID 144829713) is (1-amino-1-hydroxy-3-oxo-2-tetradecanoylhexadecyl)-oxido-oxophosphanium.
What is the SMILES notation for (1-amino-1-hydroxy-3-oxo-2-tetradecanoylhexadecyl)-oxido-oxophosphanium?
The canonical SMILES for (1-amino-1-hydroxy-3-oxo-2-tetradecanoylhexadecyl)-oxido-oxophosphanium is CCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCC)C(N)(O)[P+](=O)[O-].
What is the InChIKey of (1-amino-1-hydroxy-3-oxo-2-tetradecanoylhexadecyl)-oxido-oxophosphanium?
The InChIKey is UZFPUSGCSFALAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58NO5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(32)29(30(31,34)37(35)36)28(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,34H,3-26,31H2,1-2H3.
What are the key properties of (1-amino-1-hydroxy-3-oxo-2-tetradecanoylhexadecyl)-oxido-oxophosphanium?
(1-amino-1-hydroxy-3-oxo-2-tetradecanoylhexadecyl)-oxido-oxophosphanium has a molecular weight of 543.77 g/mol, XLogP of 7.85, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-hydroxy-3-oxo-2-tetradecanoylhexadecyl)-oxido-oxophosphanium is sourced from PubChem (CID 144829713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).