[(1R,2R)-2-[11-cyclohexylideneundecoxy(hydroxy)phosphoryl]oxycyclohexyl]-trimethylazanium

C26H51NO4P+ — CID 24799106

IUPAC[(1R,2R)-2-[11-cyclohexylideneundecoxy(hydroxy)phosphoryl]oxycyclohexyl]-trimethylazanium
SMILESC[N+](C)(C)[C@@H]1CCCC[C@H]1OP(=O)(O)OCCCCCCCCCCC=C1CCCCC1
InChIInChI=1S/C26H50NO4P/c1-27(2,3)25-21-15-16-22-26(25)31-32(28,29)30-23-17-10-8-6-4-5-7-9-12-18-24-19-13-11-14-20-24/h18,25-26H,4-17,19-23H2,1-3H3/p+1/t25-,26-/m1/s1
InChIKeyZBEORDZSEHCNHX-CLJLJLNGSA-O
MW472.67 g/mol
LogP7.54
Rot. Bonds15

About [(1R,2R)-2-[11-cyclohexylideneundecoxy(hydroxy)phosphoryl]oxycyclohexyl]-trimethylazanium

[(1R,2R)-2-[11-cyclohexylideneundecoxy(hydroxy)phosphoryl]oxycyclohexyl]-trimethylazanium (PubChem CID 24799106) has the molecular formula C26H51NO4P+ and a molecular weight of 472.67 g/mol. Its IUPAC name is [(1R,2R)-2-[11-cyclohexylideneundecoxy(hydroxy)phosphoryl]oxycyclohexyl]-trimethylazanium.

Molecular Properties

Compound Name[(1R,2R)-2-[11-cyclohexylideneundecoxy(hydroxy)phosphoryl]oxycyclohexyl]-trimethylazanium
PubChem CID24799106
Molecular FormulaC26H51NO4P+
Molecular Weight472.67 g/mol
Exact Mass472.36
IUPAC Name[(1R,2R)-2-[11-cyclohexylideneundecoxy(hydroxy)phosphoryl]oxycyclohexyl]-trimethylazanium
SMILESC[N+](C)(C)[C@@H]1CCCC[C@H]1OP(=O)(O)OCCCCCCCCCCC=C1CCCCC1
InChIInChI=1S/C26H50NO4P/c1-27(2,3)25-21-15-16-22-26(25)31-32(28,29)30-23-17-10-8-6-4-5-7-9-12-18-24-19-13-11-14-20-24/h18,25-26H,4-17,19-23H2,1-3H3/p+1/t25-,26-/m1/s1
InChIKeyZBEORDZSEHCNHX-CLJLJLNGSA-O
XLogP7.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[(1R,2R)-2-[11-(2-adamantylidene)undecoxy-hydroxyphosphoryl]oxycyclohexyl]-trimethylazanium
CID 24799291
5-cyclodecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24801551
cyclohexyl nonyl hydrogen phosphate
CID 163645473
ethyl 2-(4-hexadecylidenecyclohexyl)oxyethyl hydrogen phosphate
CID 173180077
2-[1-(4-dodecylidenecyclohexyl)oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 66659213
2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 67502629
2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 56970798
1-(4-dodecylidenecyclohexyl)oxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 66659325
2-[5-(2-adamantylidene)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10317934
11-(2-adamantylidene)undecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 10458987
(1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate
CID 58922550
4-cyclohexylidenebutan-1-ol
CID 557018

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[11-cyclohexylideneundecoxy(hydroxy)phosphoryl]oxycyclohexyl]-trimethylazanium?
The IUPAC name of [(1R,2R)-2-[11-cyclohexylideneundecoxy(hydroxy)phosphoryl]oxycyclohexyl]-trimethylazanium (CID 24799106) is [(1R,2R)-2-[11-cyclohexylideneundecoxy(hydroxy)phosphoryl]oxycyclohexyl]-trimethylazanium.
What is the SMILES notation for [(1R,2R)-2-[11-cyclohexylideneundecoxy(hydroxy)phosphoryl]oxycyclohexyl]-trimethylazanium?
The canonical SMILES for [(1R,2R)-2-[11-cyclohexylideneundecoxy(hydroxy)phosphoryl]oxycyclohexyl]-trimethylazanium is C[N+](C)(C)[C@@H]1CCCC[C@H]1OP(=O)(O)OCCCCCCCCCCC=C1CCCCC1.
What is the InChIKey of [(1R,2R)-2-[11-cyclohexylideneundecoxy(hydroxy)phosphoryl]oxycyclohexyl]-trimethylazanium?
The InChIKey is ZBEORDZSEHCNHX-CLJLJLNGSA-O. The full InChI is InChI=1S/C26H50NO4P/c1-27(2,3)25-21-15-16-22-26(25)31-32(28,29)30-23-17-10-8-6-4-5-7-9-12-18-24-19-13-11-14-20-24/h18,25-26H,4-17,19-23H2,1-3H3/p+1/t25-,26-/m1/s1.
What are the key properties of [(1R,2R)-2-[11-cyclohexylideneundecoxy(hydroxy)phosphoryl]oxycyclohexyl]-trimethylazanium?
[(1R,2R)-2-[11-cyclohexylideneundecoxy(hydroxy)phosphoryl]oxycyclohexyl]-trimethylazanium has a molecular weight of 472.67 g/mol, XLogP of 7.54, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[11-cyclohexylideneundecoxy(hydroxy)phosphoryl]oxycyclohexyl]-trimethylazanium is sourced from PubChem (CID 24799106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).