2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate

C30H58NO5P — CID 10347339

IUPAC2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate
SMILESCCCCCCCCCCCCCC=C1CCC(OCCOP(=O)([O-])OCC[N+]2(C)CCCCC2)CC1
InChIInChI=1S/C30H58NO5P/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-29-19-21-30(22-20-29)34-27-28-36-37(32,33)35-26-25-31(2)23-16-14-17-24-31/h18,30H,3-17,19-28H2,1-2H3/b29-18-
InChIKeyHAWUUUKWPIVQAN-MIXAMLLLSA-N
MW543.77 g/mol
LogP7.71
Rot. Bonds21

About 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate

2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate (PubChem CID 10347339) has the molecular formula C30H58NO5P and a molecular weight of 543.77 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate
PubChem CID10347339
Molecular FormulaC30H58NO5P
Molecular Weight543.77 g/mol
Exact Mass543.41
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate
SMILESCCCCCCCCCCCCCC=C1CCC(OCCOP(=O)([O-])OCC[N+]2(C)CCCCC2)CC1
InChIInChI=1S/C30H58NO5P/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-29-19-21-30(22-20-29)34-27-28-36-37(32,33)35-26-25-31(2)23-16-14-17-24-31/h18,30H,3-17,19-28H2,1-2H3/b29-18-
InChIKeyHAWUUUKWPIVQAN-MIXAMLLLSA-N
XLogP7.71
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.77
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-dodecylidenecyclohexyl)oxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 66659325
hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate
CID 44612949
2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate
CID 10716972
ethyl 2-(4-hexadecylidenecyclohexyl)oxyethyl hydrogen phosphate
CID 173180077
2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 11035471
[(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate
CID 177486261
2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate
CID 45268809
16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate
CID 58922800
2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate
CID 10694275
2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate
CID 45273067
1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate
CID 89482927
dodecyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate
CID 10763151

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate (CID 10347339) is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate is CCCCCCCCCCCCCC=C1CCC(OCCOP(=O)([O-])OCC[N+]2(C)CCCCC2)CC1.
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate?
The InChIKey is HAWUUUKWPIVQAN-MIXAMLLLSA-N. The full InChI is InChI=1S/C30H58NO5P/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-29-19-21-30(22-20-29)34-27-28-36-37(32,33)35-26-25-31(2)23-16-14-17-24-31/h18,30H,3-17,19-28H2,1-2H3/b29-18-.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate?
2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate has a molecular weight of 543.77 g/mol, XLogP of 7.71, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate is sourced from PubChem (CID 10347339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).