2-tetradecanoyl-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate

C37H74NO3P — CID 87112458

IUPAC2-tetradecanoyl-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate
SMILESCCCCCCCCCCCCCCCCC(C(=O)CCCCCCCCCCCCC)/C([O-])=P/OCC[N+](C)(C)C
InChIInChI=1S/C37H74NO3P/c1-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-35(37(40)42-41-34-33-38(3,4)5)36(39)32-30-28-26-24-21-17-15-13-11-9-7-2/h35H,6-34H2,1-5H3
InChIKeyXQVKPYVDMIUHBO-UHFFFAOYSA-N
MW611.98 g/mol
LogP10.82
Rot. Bonds33

About 2-tetradecanoyl-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate

2-tetradecanoyl-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate (PubChem CID 87112458) has the molecular formula C37H74NO3P and a molecular weight of 611.98 g/mol. Its IUPAC name is 2-tetradecanoyl-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate.

Molecular Properties

Compound Name2-tetradecanoyl-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate
PubChem CID87112458
Molecular FormulaC37H74NO3P
Molecular Weight611.98 g/mol
Exact Mass611.54
IUPAC Name2-tetradecanoyl-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate
SMILESCCCCCCCCCCCCCCCCC(C(=O)CCCCCCCCCCCCC)/C([O-])=P/OCC[N+](C)(C)C
InChIInChI=1S/C37H74NO3P/c1-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-35(37(40)42-41-34-33-38(3,4)5)36(39)32-30-28-26-24-21-17-15-13-11-9-7-2/h35H,6-34H2,1-5H3
InChIKeyXQVKPYVDMIUHBO-UHFFFAOYSA-N
XLogP10.82
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.98
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate
CID 87377612
trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium
CID 175524922
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
13-pentadecylheptacosane-12,14-dione
CID 141100144
19-oxo-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]dotriacont-9-en-1-olate
CID 173057459
(Z)-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]hexadec-9-en-1-olate
CID 175029891
17-butyltritriacontane-16,18-dione
CID 173360243
2-dodecyl-18-methyl-3-oxononadecanoic acid
CID 141083488
trimethyl-[(Z)-3-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium chloride
CID 141252038
11-propylhenicosane-10,12-dione
CID 57313364

Frequently Asked Questions

What is the IUPAC name of 2-tetradecanoyl-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate?
The IUPAC name of 2-tetradecanoyl-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate (CID 87112458) is 2-tetradecanoyl-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate.
What is the SMILES notation for 2-tetradecanoyl-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate?
The canonical SMILES for 2-tetradecanoyl-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate is CCCCCCCCCCCCCCCCC(C(=O)CCCCCCCCCCCCC)/C([O-])=P/OCC[N+](C)(C)C.
What is the InChIKey of 2-tetradecanoyl-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate?
The InChIKey is XQVKPYVDMIUHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74NO3P/c1-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-35(37(40)42-41-34-33-38(3,4)5)36(39)32-30-28-26-24-21-17-15-13-11-9-7-2/h35H,6-34H2,1-5H3.
What are the key properties of 2-tetradecanoyl-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate?
2-tetradecanoyl-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate has a molecular weight of 611.98 g/mol, XLogP of 10.82, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradecanoyl-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate is sourced from PubChem (CID 87112458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).