dimethyl(dioctadecyl)azanium phosphate

C38H80NO4P-2 — CID 22751703

IUPACdimethyl(dioctadecyl)azanium phosphate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.O=P([O-])([O-])[O-]
InChIInChI=1S/C38H80N.H3O4P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5(2,3)4/h5-38H2,1-4H3;(H3,1,2,3,4)/q+1;/p-3
InChIKeySYFVLNNAJBGKER-UHFFFAOYSA-K
MW646.04 g/mol
LogP10.76
Rot. Bonds34

About dimethyl(dioctadecyl)azanium phosphate

dimethyl(dioctadecyl)azanium phosphate (PubChem CID 22751703) has the molecular formula C38H80NO4P-2 and a molecular weight of 646.04 g/mol. Its IUPAC name is dimethyl(dioctadecyl)azanium phosphate.

Molecular Properties

Compound Namedimethyl(dioctadecyl)azanium phosphate
PubChem CID22751703
Molecular FormulaC38H80NO4P-2
Molecular Weight646.04 g/mol
Exact Mass645.58
IUPAC Namedimethyl(dioctadecyl)azanium phosphate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.O=P([O-])([O-])[O-]
InChIInChI=1S/C38H80N.H3O4P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5(2,3)4/h5-38H2,1-4H3;(H3,1,2,3,4)/q+1;/p-3
InChIKeySYFVLNNAJBGKER-UHFFFAOYSA-K
XLogP10.76
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.04
LogP ≤ 510.76
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tris(heptyl-dimethyl-nonylazanium);phosphate
CID 175158605
dihydrogen phosphate;dodecyl-dimethyl-nonylazanium
CID 122481275
decyl-dimethyl-octylazanium;dihydrogen phosphate
CID 122481601
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-heptadecyl-dimethylazanium
CID 22158969

Frequently Asked Questions

What is the IUPAC name of dimethyl(dioctadecyl)azanium phosphate?
The IUPAC name of dimethyl(dioctadecyl)azanium phosphate (CID 22751703) is dimethyl(dioctadecyl)azanium phosphate.
What is the SMILES notation for dimethyl(dioctadecyl)azanium phosphate?
The canonical SMILES for dimethyl(dioctadecyl)azanium phosphate is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.O=P([O-])([O-])[O-].
What is the InChIKey of dimethyl(dioctadecyl)azanium phosphate?
The InChIKey is SYFVLNNAJBGKER-UHFFFAOYSA-K. The full InChI is InChI=1S/C38H80N.H3O4P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5(2,3)4/h5-38H2,1-4H3;(H3,1,2,3,4)/q+1;/p-3.
What are the key properties of dimethyl(dioctadecyl)azanium phosphate?
dimethyl(dioctadecyl)azanium phosphate has a molecular weight of 646.04 g/mol, XLogP of 10.76, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(dioctadecyl)azanium phosphate is sourced from PubChem (CID 22751703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).