2-[5-(2-adamantylidene)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C20H37NO4P+ — CID 10317934

IUPAC2-[5-(2-adamantylidene)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCCCC=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H36NO4P/c1-21(2,3)8-10-25-26(22,23)24-9-6-4-5-7-20-18-12-16-11-17(14-18)15-19(20)13-16/h7,16-19H,4-6,8-15H2,1-3H3/p+1/b20-7-
InChIKeyCPJQSEMKRVEGEN-SCDVKCJHSA-O
MW386.49 g/mol
LogP4.38
Rot. Bonds10

About 2-[5-(2-adamantylidene)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[5-(2-adamantylidene)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 10317934) has the molecular formula C20H37NO4P+ and a molecular weight of 386.49 g/mol. Its IUPAC name is 2-[5-(2-adamantylidene)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[5-(2-adamantylidene)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID10317934
Molecular FormulaC20H37NO4P+
Molecular Weight386.49 g/mol
Exact Mass386.25
IUPAC Name2-[5-(2-adamantylidene)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCCCC=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H36NO4P/c1-21(2,3)8-10-25-26(22,23)24-9-6-4-5-7-20-18-12-16-11-17(14-18)15-19(20)13-16/h7,16-19H,4-6,8-15H2,1-3H3/p+1/b20-7-
InChIKeyCPJQSEMKRVEGEN-SCDVKCJHSA-O
XLogP4.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.38
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

11-(2-adamantylidene)undecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 10458987
[(1R,2R)-2-[11-(2-adamantylidene)undecoxy-hydroxyphosphoryl]oxycyclohexyl]-trimethylazanium
CID 24799291
2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10068811
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 85060320
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87337635
2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 67502629
5-cyclodecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24801551
2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18471596
2-[1-(4-dodecylidenecyclohexyl)oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 66659213

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-adamantylidene)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[5-(2-adamantylidene)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 10317934) is 2-[5-(2-adamantylidene)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[5-(2-adamantylidene)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[5-(2-adamantylidene)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)OCCCCC=C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[5-(2-adamantylidene)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is CPJQSEMKRVEGEN-SCDVKCJHSA-O. The full InChI is InChI=1S/C20H36NO4P/c1-21(2,3)8-10-25-26(22,23)24-9-6-4-5-7-20-18-12-16-11-17(14-18)15-19(20)13-16/h7,16-19H,4-6,8-15H2,1-3H3/p+1/b20-7-.
What are the key properties of 2-[5-(2-adamantylidene)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[5-(2-adamantylidene)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 386.49 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-adamantylidene)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 10317934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).