[2-hydroxy-2-nonanoyl-3-oxo-1-(trimethylazaniumyl)undecyl]phosphanide

C23H46NO3P — CID 87330817

IUPAC[2-hydroxy-2-nonanoyl-3-oxo-1-(trimethylazaniumyl)undecyl]phosphanide
SMILESCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCC)C([PH-])[N+](C)(C)C
InChIInChI=1S/C23H46NO3P/c1-6-8-10-12-14-16-18-20(25)23(27,22(28)24(3,4)5)21(26)19-17-15-13-11-9-7-2/h22,27-28H,6-19H2,1-5H3
InChIKeyJDCIHHWBBHGEOQ-UHFFFAOYSA-N
MW415.60 g/mol
LogP5.53
Rot. Bonds18

About [2-hydroxy-2-nonanoyl-3-oxo-1-(trimethylazaniumyl)undecyl]phosphanide

[2-hydroxy-2-nonanoyl-3-oxo-1-(trimethylazaniumyl)undecyl]phosphanide (PubChem CID 87330817) has the molecular formula C23H46NO3P and a molecular weight of 415.60 g/mol. Its IUPAC name is [2-hydroxy-2-nonanoyl-3-oxo-1-(trimethylazaniumyl)undecyl]phosphanide.

Molecular Properties

Compound Name[2-hydroxy-2-nonanoyl-3-oxo-1-(trimethylazaniumyl)undecyl]phosphanide
PubChem CID87330817
Molecular FormulaC23H46NO3P
Molecular Weight415.60 g/mol
Exact Mass415.32
IUPAC Name[2-hydroxy-2-nonanoyl-3-oxo-1-(trimethylazaniumyl)undecyl]phosphanide
SMILESCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCC)C([PH-])[N+](C)(C)C
InChIInChI=1S/C23H46NO3P/c1-6-8-10-12-14-16-18-20(25)23(27,22(28)24(3,4)5)21(26)19-17-15-13-11-9-7-2/h22,27-28H,6-19H2,1-5H3
InChIKeyJDCIHHWBBHGEOQ-UHFFFAOYSA-N
XLogP5.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.60
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione
CID 143197278
15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione
CID 54078190
18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione
CID 90718850
9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione
CID 22880298
13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione
CID 90924429
ethyl-[(Z)-2-hydroxy-2-[(Z)-octadec-9-enoyl]-3-oxo-1-(trimethylazaniumyl)icos-11-enyl]phosphanide
CID 87691283
[2-hexadecyl-2-hydroxy-1-(trimethylazaniumyl)octadecyl]phosphanide
CID 87088329
8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione
CID 153455819
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
3-ethyl-3-hydroxydecan-4-one
CID 103446891
(2S,3R)-2,3-dihydroxy-3-methylnonan-4-one
CID 129353686
(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
CID 139659020

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-nonanoyl-3-oxo-1-(trimethylazaniumyl)undecyl]phosphanide?
The IUPAC name of [2-hydroxy-2-nonanoyl-3-oxo-1-(trimethylazaniumyl)undecyl]phosphanide (CID 87330817) is [2-hydroxy-2-nonanoyl-3-oxo-1-(trimethylazaniumyl)undecyl]phosphanide.
What is the SMILES notation for [2-hydroxy-2-nonanoyl-3-oxo-1-(trimethylazaniumyl)undecyl]phosphanide?
The canonical SMILES for [2-hydroxy-2-nonanoyl-3-oxo-1-(trimethylazaniumyl)undecyl]phosphanide is CCCCCCCCC(=O)C(O)(C(=O)CCCCCCCC)C([PH-])[N+](C)(C)C.
What is the InChIKey of [2-hydroxy-2-nonanoyl-3-oxo-1-(trimethylazaniumyl)undecyl]phosphanide?
The InChIKey is JDCIHHWBBHGEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46NO3P/c1-6-8-10-12-14-16-18-20(25)23(27,22(28)24(3,4)5)21(26)19-17-15-13-11-9-7-2/h22,27-28H,6-19H2,1-5H3.
What are the key properties of [2-hydroxy-2-nonanoyl-3-oxo-1-(trimethylazaniumyl)undecyl]phosphanide?
[2-hydroxy-2-nonanoyl-3-oxo-1-(trimethylazaniumyl)undecyl]phosphanide has a molecular weight of 415.60 g/mol, XLogP of 5.53, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-nonanoyl-3-oxo-1-(trimethylazaniumyl)undecyl]phosphanide is sourced from PubChem (CID 87330817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).