decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate

C34H72NO4P — CID 45486965

IUPACdecyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate
SMILESCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCOP(=O)([O-])OCCCCCCCCCC
InChIInChI=1S/C34H72NO4P/c1-5-7-9-11-13-15-16-19-23-27-31-35(3,4)32-28-24-20-17-18-22-26-30-34-39-40(36,37)38-33-29-25-21-14-12-10-8-6-2/h5-34H2,1-4H3
InChIKeyKGRGQJMHDHGCCS-UHFFFAOYSA-N
MW589.93 g/mol
LogP10.75
Rot. Bonds33

About decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate

decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate (PubChem CID 45486965) has the molecular formula C34H72NO4P and a molecular weight of 589.93 g/mol. Its IUPAC name is decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate.

Molecular Properties

Compound Namedecyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate
PubChem CID45486965
Molecular FormulaC34H72NO4P
Molecular Weight589.93 g/mol
Exact Mass589.52
IUPAC Namedecyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate
SMILESCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCOP(=O)([O-])OCCCCCCCCCC
InChIInChI=1S/C34H72NO4P/c1-5-7-9-11-13-15-16-19-23-27-31-35(3,4)32-28-24-20-17-18-22-26-30-34-39-40(36,37)38-33-29-25-21-14-12-10-8-6-2/h5-34H2,1-4H3
InChIKeyKGRGQJMHDHGCCS-UHFFFAOYSA-N
XLogP10.75
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.93
LogP ≤ 510.75
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

2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate
CID 118731034
hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate
CID 45487018
2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate
CID 177436381
2-[dimethyl(octyl)azaniumyl]ethyl propyl phosphate
CID 59911820
2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate
CID 118731022
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
diicosyl phosphate
CID 21219883
dibutyl phosphate;hexadecyl(trimethyl)azanium
CID 19078841
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
disodium bis(dioctadecyl phosphate)
CID 172826116
zinc bis(dinonyl phosphate)
CID 87237924
beryllium bis(dihexadecyl phosphate)
CID 102241208

Frequently Asked Questions

What is the IUPAC name of decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate?
The IUPAC name of decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate (CID 45486965) is decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate.
What is the SMILES notation for decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate?
The canonical SMILES for decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate is CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCOP(=O)([O-])OCCCCCCCCCC.
What is the InChIKey of decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate?
The InChIKey is KGRGQJMHDHGCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H72NO4P/c1-5-7-9-11-13-15-16-19-23-27-31-35(3,4)32-28-24-20-17-18-22-26-30-34-39-40(36,37)38-33-29-25-21-14-12-10-8-6-2/h5-34H2,1-4H3.
What are the key properties of decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate?
decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate has a molecular weight of 589.93 g/mol, XLogP of 10.75, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate is sourced from PubChem (CID 45486965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).