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

C28H55NO5P+ — CID 66659325

IUPAC1-(4-dodecylidenecyclohexyl)oxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
SMILESCCCCCCCCCCCC=C1CCC(OC(C)OP(=O)(O)OCC[N+]2(C)CCCCC2)CC1
InChIInChI=1S/C28H54NO5P/c1-4-5-6-7-8-9-10-11-12-14-17-27-18-20-28(21-19-27)33-26(2)34-35(30,31)32-25-24-29(3)22-15-13-16-23-29/h17,26,28H,4-16,18-25H2,1-3H3/p+1/b27-17-
InChIKeyPIBWVFQOXJIMTN-PKAZHMFMSA-O
MW516.72 g/mol
LogP7.90
Rot. Bonds18

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

1-(4-dodecylidenecyclohexyl)oxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate (PubChem CID 66659325) has the molecular formula C28H55NO5P+ and a molecular weight of 516.72 g/mol. Its IUPAC name is 1-(4-dodecylidenecyclohexyl)oxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate.

Molecular Properties

Compound Name1-(4-dodecylidenecyclohexyl)oxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
PubChem CID66659325
Molecular FormulaC28H55NO5P+
Molecular Weight516.72 g/mol
Exact Mass516.38
IUPAC Name1-(4-dodecylidenecyclohexyl)oxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
SMILESCCCCCCCCCCCC=C1CCC(OC(C)OP(=O)(O)OCC[N+]2(C)CCCCC2)CC1
InChIInChI=1S/C28H54NO5P/c1-4-5-6-7-8-9-10-11-12-14-17-27-18-20-28(21-19-27)33-26(2)34-35(30,31)32-25-24-29(3)22-15-13-16-23-29/h17,26,28H,4-16,18-25H2,1-3H3/p+1/b27-17-
InChIKeyPIBWVFQOXJIMTN-PKAZHMFMSA-O
XLogP7.90
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

2-[1-(4-dodecylidenecyclohexyl)oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 66659213
2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate
CID 10347339
2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate
CID 45273067
ethyl 2-(4-hexadecylidenecyclohexyl)oxyethyl hydrogen phosphate
CID 173180077
(2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 139628941
11-(2-adamantylidene)undecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 10458987
hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate
CID 44612949
2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate
CID 10716972
2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 11035471
[1-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] 3-oxobutanoate
CID 139628939
[(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate
CID 177486261
1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium
CID 19965857

Frequently Asked Questions

What is the IUPAC name of 1-(4-dodecylidenecyclohexyl)oxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate?
The IUPAC name of 1-(4-dodecylidenecyclohexyl)oxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate (CID 66659325) is 1-(4-dodecylidenecyclohexyl)oxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate.
What is the SMILES notation for 1-(4-dodecylidenecyclohexyl)oxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate?
The canonical SMILES for 1-(4-dodecylidenecyclohexyl)oxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate is CCCCCCCCCCCC=C1CCC(OC(C)OP(=O)(O)OCC[N+]2(C)CCCCC2)CC1.
What is the InChIKey of 1-(4-dodecylidenecyclohexyl)oxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate?
The InChIKey is PIBWVFQOXJIMTN-PKAZHMFMSA-O. The full InChI is InChI=1S/C28H54NO5P/c1-4-5-6-7-8-9-10-11-12-14-17-27-18-20-28(21-19-27)33-26(2)34-35(30,31)32-25-24-29(3)22-15-13-16-23-29/h17,26,28H,4-16,18-25H2,1-3H3/p+1/b27-17-.
What are the key properties of 1-(4-dodecylidenecyclohexyl)oxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate?
1-(4-dodecylidenecyclohexyl)oxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate has a molecular weight of 516.72 g/mol, XLogP of 7.90, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-dodecylidenecyclohexyl)oxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate is sourced from PubChem (CID 66659325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).