hexadecyl 1-[hexadecyl(methyl)azaniumyl]pentan-3-yl phosphate

C38H80NO4P — CID 143491068

IUPAChexadecyl 1-[hexadecyl(methyl)azaniumyl]pentan-3-yl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OC(CC)CC[NH+](C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H80NO4P/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-35-39(4)36-34-38(7-3)43-44(40,41)42-37-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h38H,5-37H2,1-4H3,(H,40,41)
InChIKeyXMVRKVFLTKSUAT-UHFFFAOYSA-N
MW646.04 g/mol
LogP11.13
Rot. Bonds37

About hexadecyl 1-[hexadecyl(methyl)azaniumyl]pentan-3-yl phosphate

hexadecyl 1-[hexadecyl(methyl)azaniumyl]pentan-3-yl phosphate (PubChem CID 143491068) has the molecular formula C38H80NO4P and a molecular weight of 646.04 g/mol. Its IUPAC name is hexadecyl 1-[hexadecyl(methyl)azaniumyl]pentan-3-yl phosphate.

Molecular Properties

Compound Namehexadecyl 1-[hexadecyl(methyl)azaniumyl]pentan-3-yl phosphate
PubChem CID143491068
Molecular FormulaC38H80NO4P
Molecular Weight646.04 g/mol
Exact Mass645.58
IUPAC Namehexadecyl 1-[hexadecyl(methyl)azaniumyl]pentan-3-yl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OC(CC)CC[NH+](C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H80NO4P/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-35-39(4)36-34-38(7-3)43-44(40,41)42-37-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h38H,5-37H2,1-4H3,(H,40,41)
InChIKeyXMVRKVFLTKSUAT-UHFFFAOYSA-N
XLogP11.13
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.04
LogP ≤ 511.13
H-Bond Donors ≤ 51
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

butan-2-yl octyl phosphate;zinc
CID 160789065
tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 46191184
diicosyl phosphate
CID 21219883
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
azanium didecyl phosphate
CID 157179907
chromium(2+);dihexyl phosphate
CID 18626712
beryllium bis(dihexadecyl phosphate)
CID 102241208
zinc bis(dinonyl phosphate)
CID 87237924
disodium bis(dioctadecyl phosphate)
CID 172826116
potassium dodecyl octyl phosphate
CID 175269895
calcium bis(dihexyl phosphate)
CID 159957382
bis(dioctyl phosphate);oxotitanium(2+)
CID 139722402

Frequently Asked Questions

What is the IUPAC name of hexadecyl 1-[hexadecyl(methyl)azaniumyl]pentan-3-yl phosphate?
The IUPAC name of hexadecyl 1-[hexadecyl(methyl)azaniumyl]pentan-3-yl phosphate (CID 143491068) is hexadecyl 1-[hexadecyl(methyl)azaniumyl]pentan-3-yl phosphate.
What is the SMILES notation for hexadecyl 1-[hexadecyl(methyl)azaniumyl]pentan-3-yl phosphate?
The canonical SMILES for hexadecyl 1-[hexadecyl(methyl)azaniumyl]pentan-3-yl phosphate is CCCCCCCCCCCCCCCCOP(=O)([O-])OC(CC)CC[NH+](C)CCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl 1-[hexadecyl(methyl)azaniumyl]pentan-3-yl phosphate?
The InChIKey is XMVRKVFLTKSUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H80NO4P/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-35-39(4)36-34-38(7-3)43-44(40,41)42-37-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h38H,5-37H2,1-4H3,(H,40,41).
What are the key properties of hexadecyl 1-[hexadecyl(methyl)azaniumyl]pentan-3-yl phosphate?
hexadecyl 1-[hexadecyl(methyl)azaniumyl]pentan-3-yl phosphate has a molecular weight of 646.04 g/mol, XLogP of 11.13, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 1-[hexadecyl(methyl)azaniumyl]pentan-3-yl phosphate is sourced from PubChem (CID 143491068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).