dimethyl hydrogen phosphate;tricyclohexyl(methyl)phosphanium

C21H43O4P2+ — CID 174653766

IUPACdimethyl hydrogen phosphate;tricyclohexyl(methyl)phosphanium
SMILESCOP(=O)(O)OC.C[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C19H36P.C2H7O4P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-5-7(3,4)6-2/h17-19H,2-16H2,1H3;1-2H3,(H,3,4)/q+1;
InChIKeyTVSZWOPQIBRPCL-UHFFFAOYSA-N
MW421.52 g/mol
LogP7.01
Rot. Bonds5

About dimethyl hydrogen phosphate;tricyclohexyl(methyl)phosphanium

dimethyl hydrogen phosphate;tricyclohexyl(methyl)phosphanium (PubChem CID 174653766) has the molecular formula C21H43O4P2+ and a molecular weight of 421.52 g/mol. Its IUPAC name is dimethyl hydrogen phosphate;tricyclohexyl(methyl)phosphanium.

Molecular Properties

Compound Namedimethyl hydrogen phosphate;tricyclohexyl(methyl)phosphanium
PubChem CID174653766
Molecular FormulaC21H43O4P2+
Molecular Weight421.52 g/mol
Exact Mass421.26
IUPAC Namedimethyl hydrogen phosphate;tricyclohexyl(methyl)phosphanium
SMILESCOP(=O)(O)OC.C[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C19H36P.C2H7O4P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-5-7(3,4)6-2/h17-19H,2-16H2,1H3;1-2H3,(H,3,4)/q+1;
InChIKeyTVSZWOPQIBRPCL-UHFFFAOYSA-N
XLogP7.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dimethyl hydrogen phosphate;tricyclohexyl(methyl)phosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl hydrogen phosphate;tricyclohexyl(methyl)phosphanium?
The IUPAC name of dimethyl hydrogen phosphate;tricyclohexyl(methyl)phosphanium (CID 174653766) is dimethyl hydrogen phosphate;tricyclohexyl(methyl)phosphanium.
What is the SMILES notation for dimethyl hydrogen phosphate;tricyclohexyl(methyl)phosphanium?
The canonical SMILES for dimethyl hydrogen phosphate;tricyclohexyl(methyl)phosphanium is COP(=O)(O)OC.C[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of dimethyl hydrogen phosphate;tricyclohexyl(methyl)phosphanium?
The InChIKey is TVSZWOPQIBRPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36P.C2H7O4P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-5-7(3,4)6-2/h17-19H,2-16H2,1H3;1-2H3,(H,3,4)/q+1;.
What are the key properties of dimethyl hydrogen phosphate;tricyclohexyl(methyl)phosphanium?
dimethyl hydrogen phosphate;tricyclohexyl(methyl)phosphanium has a molecular weight of 421.52 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl hydrogen phosphate;tricyclohexyl(methyl)phosphanium is sourced from PubChem (CID 174653766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).