calcium;sodium;pentadecyl phosphate

C15H31CaNaO4P+ — CID 172731404

IUPACcalcium;sodium;pentadecyl phosphate
SMILESCCCCCCCCCCCCCCCOP(=O)([O-])[O-].[Ca+2].[Na+]
InChIInChI=1S/C15H33O4P.Ca.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-20(16,17)18;;/h2-15H2,1H3,(H2,16,17,18);;/q;+2;+1/p-2
InChIKeyHVOBIHRXEHOVCL-UHFFFAOYSA-L
MW369.45 g/mol
LogP0.55
Rot. Bonds15

About calcium;sodium;pentadecyl phosphate

calcium;sodium;pentadecyl phosphate (PubChem CID 172731404) has the molecular formula C15H31CaNaO4P+ and a molecular weight of 369.45 g/mol. Its IUPAC name is calcium;sodium;pentadecyl phosphate.

Molecular Properties

Compound Namecalcium;sodium;pentadecyl phosphate
PubChem CID172731404
Molecular FormulaC15H31CaNaO4P+
Molecular Weight369.45 g/mol
Exact Mass369.15
IUPAC Namecalcium;sodium;pentadecyl phosphate
SMILESCCCCCCCCCCCCCCCOP(=O)([O-])[O-].[Ca+2].[Na+]
InChIInChI=1S/C15H33O4P.Ca.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-20(16,17)18;;/h2-15H2,1H3,(H2,16,17,18);;/q;+2;+1/p-2
InChIKeyHVOBIHRXEHOVCL-UHFFFAOYSA-L
XLogP0.55
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium dotriacontyl phosphate
CID 164901019
calcium tetradecyl phosphate
CID 172742428
calcium hexadecyl phosphate
CID 15662538
dilithium;octacosyl phosphate
CID 139820226
dilithium;tetradecyl phosphate
CID 139820221
dilithium;tridecyl phosphate
CID 159999815
disodium;zinc;bis(hexadecyl phosphate)
CID 71736811
aluminum nonyl phosphate
CID 19089706
azanium tetradecyl phosphate
CID 19028533
dipotassium;octyl phosphate
CID 29394
dipotassium;tetradecyl phosphate
CID 11089999
bis(neodymium(3+));octyl phosphate
CID 141387677

Frequently Asked Questions

What is the IUPAC name of calcium;sodium;pentadecyl phosphate?
The IUPAC name of calcium;sodium;pentadecyl phosphate (CID 172731404) is calcium;sodium;pentadecyl phosphate.
What is the SMILES notation for calcium;sodium;pentadecyl phosphate?
The canonical SMILES for calcium;sodium;pentadecyl phosphate is CCCCCCCCCCCCCCCOP(=O)([O-])[O-].[Ca+2].[Na+].
What is the InChIKey of calcium;sodium;pentadecyl phosphate?
The InChIKey is HVOBIHRXEHOVCL-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H33O4P.Ca.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-20(16,17)18;;/h2-15H2,1H3,(H2,16,17,18);;/q;+2;+1/p-2.
What are the key properties of calcium;sodium;pentadecyl phosphate?
calcium;sodium;pentadecyl phosphate has a molecular weight of 369.45 g/mol, XLogP of 0.55, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sodium;pentadecyl phosphate is sourced from PubChem (CID 172731404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).