azane;bis(4-methylpentyl) octadecyl phosphate

C30H66NO4P — CID 175249192

IUPACazane;bis(4-methylpentyl) octadecyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(OCCCC(C)C)OCCCC(C)C.N
InChIInChI=1S/C30H63O4P.H3N/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-32-35(31,33-27-22-24-29(2)3)34-28-23-25-30(4)5;/h29-30H,6-28H2,1-5H3;1H3
InChIKeyIWPAMDRYHVMCJQ-UHFFFAOYSA-N
MW535.84 g/mol
LogP11.44
Rot. Bonds28

About azane;bis(4-methylpentyl) octadecyl phosphate

azane;bis(4-methylpentyl) octadecyl phosphate (PubChem CID 175249192) has the molecular formula C30H66NO4P and a molecular weight of 535.84 g/mol. Its IUPAC name is azane;bis(4-methylpentyl) octadecyl phosphate.

Molecular Properties

Compound Nameazane;bis(4-methylpentyl) octadecyl phosphate
PubChem CID175249192
Molecular FormulaC30H66NO4P
Molecular Weight535.84 g/mol
Exact Mass535.47
IUPAC Nameazane;bis(4-methylpentyl) octadecyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(OCCCC(C)C)OCCCC(C)C.N
InChIInChI=1S/C30H63O4P.H3N/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-32-35(31,33-27-22-24-29(2)3)34-28-23-25-30(4)5;/h29-30H,6-28H2,1-5H3;1H3
InChIKeyIWPAMDRYHVMCJQ-UHFFFAOYSA-N
XLogP11.44
TPSA79.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.84
LogP ≤ 511.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
diheptyl propyl phosphate
CID 22497721
potassium tris-decyl phosphate
CID 21118666
methane;trioctyl phosphate
CID 174464331
alumane;trioctyl phosphate
CID 175071420
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
bis(2-methylpropyl) pentyl phosphate
CID 54560421
1-aminooctadecyl bis(4-methylpentyl) phosphate
CID 90201142
azane;didodecyl ethyl phosphate
CID 170436215
bis(6-methylheptoxy)phosphoryl octadecanoate
CID 174694628

Frequently Asked Questions

What is the IUPAC name of azane;bis(4-methylpentyl) octadecyl phosphate?
The IUPAC name of azane;bis(4-methylpentyl) octadecyl phosphate (CID 175249192) is azane;bis(4-methylpentyl) octadecyl phosphate.
What is the SMILES notation for azane;bis(4-methylpentyl) octadecyl phosphate?
The canonical SMILES for azane;bis(4-methylpentyl) octadecyl phosphate is CCCCCCCCCCCCCCCCCCOP(=O)(OCCCC(C)C)OCCCC(C)C.N.
What is the InChIKey of azane;bis(4-methylpentyl) octadecyl phosphate?
The InChIKey is IWPAMDRYHVMCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H63O4P.H3N/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-32-35(31,33-27-22-24-29(2)3)34-28-23-25-30(4)5;/h29-30H,6-28H2,1-5H3;1H3.
What are the key properties of azane;bis(4-methylpentyl) octadecyl phosphate?
azane;bis(4-methylpentyl) octadecyl phosphate has a molecular weight of 535.84 g/mol, XLogP of 11.44, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;bis(4-methylpentyl) octadecyl phosphate is sourced from PubChem (CID 175249192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).