bis(decyl(trimethyl)azanium);octyl phosphate

C34H77N2O4P — CID 170436231

IUPACbis(decyl(trimethyl)azanium);octyl phosphate
SMILESCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCC[N+](C)(C)C.CCCCCCCCOP(=O)([O-])[O-]
InChIInChI=1S/2C13H30N.C8H19O4P/c2*1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-2-3-4-5-6-7-8-12-13(9,10)11/h2*5-13H2,1-4H3;2-8H2,1H3,(H2,9,10,11)/q2*+1;/p-2
InChIKeyQVQRLOOWIDZXTM-UHFFFAOYSA-L
MW608.97 g/mol
LogP8.86
Rot. Bonds26

About bis(decyl(trimethyl)azanium);octyl phosphate

bis(decyl(trimethyl)azanium);octyl phosphate (PubChem CID 170436231) has the molecular formula C34H77N2O4P and a molecular weight of 608.97 g/mol. Its IUPAC name is bis(decyl(trimethyl)azanium);octyl phosphate.

Molecular Properties

Compound Namebis(decyl(trimethyl)azanium);octyl phosphate
PubChem CID170436231
Molecular FormulaC34H77N2O4P
Molecular Weight608.97 g/mol
Exact Mass608.56
IUPAC Namebis(decyl(trimethyl)azanium);octyl phosphate
SMILESCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCC[N+](C)(C)C.CCCCCCCCOP(=O)([O-])[O-]
InChIInChI=1S/2C13H30N.C8H19O4P/c2*1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-2-3-4-5-6-7-8-12-13(9,10)11/h2*5-13H2,1-4H3;2-8H2,1H3,(H2,9,10,11)/q2*+1;/p-2
InChIKeyQVQRLOOWIDZXTM-UHFFFAOYSA-L
XLogP8.86
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.97
LogP ≤ 58.86
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

decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
dibutyl phosphate;hexadecyl(trimethyl)azanium
CID 19078841
disodium;zinc;bis(hexadecyl phosphate)
CID 71736811
calcium dotriacontyl phosphate
CID 164901019
dilithium;tetradecyl phosphate
CID 139820221
calcium tetradecyl phosphate
CID 172742428
aluminum nonyl phosphate
CID 19089706
azanium tetradecyl phosphate
CID 19028533
dilithium;tridecyl phosphate
CID 159999815
bis(neodymium(3+));octyl phosphate
CID 141387677
dipotassium;tetradecyl phosphate
CID 11089999
calcium;sodium;pentadecyl phosphate
CID 172731404

Frequently Asked Questions

What is the IUPAC name of bis(decyl(trimethyl)azanium);octyl phosphate?
The IUPAC name of bis(decyl(trimethyl)azanium);octyl phosphate (CID 170436231) is bis(decyl(trimethyl)azanium);octyl phosphate.
What is the SMILES notation for bis(decyl(trimethyl)azanium);octyl phosphate?
The canonical SMILES for bis(decyl(trimethyl)azanium);octyl phosphate is CCCCCCCCCC[N+](C)(C)C.CCCCCCCCCC[N+](C)(C)C.CCCCCCCCOP(=O)([O-])[O-].
What is the InChIKey of bis(decyl(trimethyl)azanium);octyl phosphate?
The InChIKey is QVQRLOOWIDZXTM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H30N.C8H19O4P/c2*1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-2-3-4-5-6-7-8-12-13(9,10)11/h2*5-13H2,1-4H3;2-8H2,1H3,(H2,9,10,11)/q2*+1;/p-2.
What are the key properties of bis(decyl(trimethyl)azanium);octyl phosphate?
bis(decyl(trimethyl)azanium);octyl phosphate has a molecular weight of 608.97 g/mol, XLogP of 8.86, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(decyl(trimethyl)azanium);octyl phosphate is sourced from PubChem (CID 170436231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).