[(1R,2R)-2-[11-(2-adamantylidene)undecoxy-hydroxyphosphoryl]oxycyclohexyl]-trimethylazanium

C30H55NO4P+ — CID 24799291

IUPAC[(1R,2R)-2-[11-(2-adamantylidene)undecoxy-hydroxyphosphoryl]oxycyclohexyl]-trimethylazanium
SMILESC[N+](C)(C)[C@@H]1CCCC[C@H]1OP(=O)(O)OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C30H54NO4P/c1-31(2,3)29-16-12-13-17-30(29)35-36(32,33)34-18-14-10-8-6-4-5-7-9-11-15-28-26-20-24-19-25(22-26)23-27(28)21-24/h15,24-27,29-30H,4-14,16-23H2,1-3H3/p+1/b28-15-/t24?,25?,26?,27?,29-,30-/m1/s1
InChIKeyFEEZDQROQYKQDT-NDVLLLAOSA-O
MW524.75 g/mol
LogP8.03
Rot. Bonds15

About [(1R,2R)-2-[11-(2-adamantylidene)undecoxy-hydroxyphosphoryl]oxycyclohexyl]-trimethylazanium

[(1R,2R)-2-[11-(2-adamantylidene)undecoxy-hydroxyphosphoryl]oxycyclohexyl]-trimethylazanium (PubChem CID 24799291) has the molecular formula C30H55NO4P+ and a molecular weight of 524.75 g/mol. Its IUPAC name is [(1R,2R)-2-[11-(2-adamantylidene)undecoxy-hydroxyphosphoryl]oxycyclohexyl]-trimethylazanium.

Molecular Properties

Compound Name[(1R,2R)-2-[11-(2-adamantylidene)undecoxy-hydroxyphosphoryl]oxycyclohexyl]-trimethylazanium
PubChem CID24799291
Molecular FormulaC30H55NO4P+
Molecular Weight524.75 g/mol
Exact Mass524.39
IUPAC Name[(1R,2R)-2-[11-(2-adamantylidene)undecoxy-hydroxyphosphoryl]oxycyclohexyl]-trimethylazanium
SMILESC[N+](C)(C)[C@@H]1CCCC[C@H]1OP(=O)(O)OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C30H54NO4P/c1-31(2,3)29-16-12-13-17-30(29)35-36(32,33)34-18-14-10-8-6-4-5-7-9-11-15-28-26-20-24-19-25(22-26)23-27(28)21-24/h15,24-27,29-30H,4-14,16-23H2,1-3H3/p+1/b28-15-/t24?,25?,26?,27?,29-,30-/m1/s1
InChIKeyFEEZDQROQYKQDT-NDVLLLAOSA-O
XLogP8.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 58.03
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-cyclohexylideneundecoxy(hydroxy)phosphoryl]oxycyclohexyl]-trimethylazanium
CID 24799106
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
cyclohexyl nonyl hydrogen phosphate
CID 163645473
2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 56970798
2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10068811
2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 67502629
(1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate
CID 58922550
ethyl 2-(4-hexadecylidenecyclohexyl)oxyethyl hydrogen phosphate
CID 173180077
hentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 155649833
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
cyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium
CID 45273064

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[11-(2-adamantylidene)undecoxy-hydroxyphosphoryl]oxycyclohexyl]-trimethylazanium?
The IUPAC name of [(1R,2R)-2-[11-(2-adamantylidene)undecoxy-hydroxyphosphoryl]oxycyclohexyl]-trimethylazanium (CID 24799291) is [(1R,2R)-2-[11-(2-adamantylidene)undecoxy-hydroxyphosphoryl]oxycyclohexyl]-trimethylazanium.
What is the SMILES notation for [(1R,2R)-2-[11-(2-adamantylidene)undecoxy-hydroxyphosphoryl]oxycyclohexyl]-trimethylazanium?
The canonical SMILES for [(1R,2R)-2-[11-(2-adamantylidene)undecoxy-hydroxyphosphoryl]oxycyclohexyl]-trimethylazanium is C[N+](C)(C)[C@@H]1CCCC[C@H]1OP(=O)(O)OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3.
What is the InChIKey of [(1R,2R)-2-[11-(2-adamantylidene)undecoxy-hydroxyphosphoryl]oxycyclohexyl]-trimethylazanium?
The InChIKey is FEEZDQROQYKQDT-NDVLLLAOSA-O. The full InChI is InChI=1S/C30H54NO4P/c1-31(2,3)29-16-12-13-17-30(29)35-36(32,33)34-18-14-10-8-6-4-5-7-9-11-15-28-26-20-24-19-25(22-26)23-27(28)21-24/h15,24-27,29-30H,4-14,16-23H2,1-3H3/p+1/b28-15-/t24?,25?,26?,27?,29-,30-/m1/s1.
What are the key properties of [(1R,2R)-2-[11-(2-adamantylidene)undecoxy-hydroxyphosphoryl]oxycyclohexyl]-trimethylazanium?
[(1R,2R)-2-[11-(2-adamantylidene)undecoxy-hydroxyphosphoryl]oxycyclohexyl]-trimethylazanium has a molecular weight of 524.75 g/mol, XLogP of 8.03, 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-(2-adamantylidene)undecoxy-hydroxyphosphoryl]oxycyclohexyl]-trimethylazanium is sourced from PubChem (CID 24799291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).