10-[12-cyclohexyldodecan-3-yloxy(2-hydroxypropoxy)phosphoryl]oxydecyl-trimethylazanium

C34H71NO5P+ — CID 57137744

IUPAC10-[12-cyclohexyldodecan-3-yloxy(2-hydroxypropoxy)phosphoryl]oxydecyl-trimethylazanium
SMILESCCC(CCCCCCCCCC1CCCCC1)OP(=O)(OCCCCCCCCCC[N+](C)(C)C)OCC(C)O
InChIInChI=1S/C34H71NO5P/c1-6-34(28-22-15-11-9-10-14-19-25-33-26-20-18-21-27-33)40-41(37,39-31-32(2)36)38-30-24-17-13-8-7-12-16-23-29-35(3,4)5/h32-34,36H,6-31H2,1-5H3/q+1
InChIKeyBMAXNGUKBUNCKS-UHFFFAOYSA-N
MW604.92 g/mol
LogP10.22
Rot. Bonds28

About 10-[12-cyclohexyldodecan-3-yloxy(2-hydroxypropoxy)phosphoryl]oxydecyl-trimethylazanium

10-[12-cyclohexyldodecan-3-yloxy(2-hydroxypropoxy)phosphoryl]oxydecyl-trimethylazanium (PubChem CID 57137744) has the molecular formula C34H71NO5P+ and a molecular weight of 604.92 g/mol. Its IUPAC name is 10-[12-cyclohexyldodecan-3-yloxy(2-hydroxypropoxy)phosphoryl]oxydecyl-trimethylazanium.

Molecular Properties

Compound Name10-[12-cyclohexyldodecan-3-yloxy(2-hydroxypropoxy)phosphoryl]oxydecyl-trimethylazanium
PubChem CID57137744
Molecular FormulaC34H71NO5P+
Molecular Weight604.92 g/mol
Exact Mass604.51
IUPAC Name10-[12-cyclohexyldodecan-3-yloxy(2-hydroxypropoxy)phosphoryl]oxydecyl-trimethylazanium
SMILESCCC(CCCCCCCCCC1CCCCC1)OP(=O)(OCCCCCCCCCC[N+](C)(C)C)OCC(C)O
InChIInChI=1S/C34H71NO5P/c1-6-34(28-22-15-11-9-10-14-19-25-33-26-20-18-21-27-33)40-41(37,39-31-32(2)36)38-30-24-17-13-8-7-12-16-23-29-35(3,4)5/h32-34,36H,6-31H2,1-5H3/q+1
InChIKeyBMAXNGUKBUNCKS-UHFFFAOYSA-N
XLogP10.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.92
LogP ≤ 510.22
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 67502629
4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate
CID 172801756
17-cyclopentylheptadecyl dihydrogen phosphate
CID 19374057
3-[3-(12-cyclohexyldodecoxy)-2-methoxypropyl]sulfonylpropyl-trimethylazanium;methanesulfonate
CID 14498256
tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 46191184
14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium
CID 14376333
3-[(2S,3R)-3-(8-cyclohexyloctylsulfanyl)decan-2-yl]oxypropoxy-methoxycarbonylphosphinic acid
CID 57263249
tris(1,12-diethoxydodecan-5-yl) phosphate
CID 20550498
tris(5-methylheptyl) phosphate
CID 87189340
cyclohexyl(10-ethyltetradecan-7-yloxy)phosphinic acid
CID 101008990
13-[2-(13-cyclohexyltridecoxy)-3-dichlorophosphoryloxypropoxy]tridecylcyclohexane
CID 10417538
13-methyltetradecylcyclopentane
CID 123698808

Frequently Asked Questions

What is the IUPAC name of 10-[12-cyclohexyldodecan-3-yloxy(2-hydroxypropoxy)phosphoryl]oxydecyl-trimethylazanium?
The IUPAC name of 10-[12-cyclohexyldodecan-3-yloxy(2-hydroxypropoxy)phosphoryl]oxydecyl-trimethylazanium (CID 57137744) is 10-[12-cyclohexyldodecan-3-yloxy(2-hydroxypropoxy)phosphoryl]oxydecyl-trimethylazanium.
What is the SMILES notation for 10-[12-cyclohexyldodecan-3-yloxy(2-hydroxypropoxy)phosphoryl]oxydecyl-trimethylazanium?
The canonical SMILES for 10-[12-cyclohexyldodecan-3-yloxy(2-hydroxypropoxy)phosphoryl]oxydecyl-trimethylazanium is CCC(CCCCCCCCCC1CCCCC1)OP(=O)(OCCCCCCCCCC[N+](C)(C)C)OCC(C)O.
What is the InChIKey of 10-[12-cyclohexyldodecan-3-yloxy(2-hydroxypropoxy)phosphoryl]oxydecyl-trimethylazanium?
The InChIKey is BMAXNGUKBUNCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H71NO5P/c1-6-34(28-22-15-11-9-10-14-19-25-33-26-20-18-21-27-33)40-41(37,39-31-32(2)36)38-30-24-17-13-8-7-12-16-23-29-35(3,4)5/h32-34,36H,6-31H2,1-5H3/q+1.
What are the key properties of 10-[12-cyclohexyldodecan-3-yloxy(2-hydroxypropoxy)phosphoryl]oxydecyl-trimethylazanium?
10-[12-cyclohexyldodecan-3-yloxy(2-hydroxypropoxy)phosphoryl]oxydecyl-trimethylazanium has a molecular weight of 604.92 g/mol, XLogP of 10.22, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[12-cyclohexyldodecan-3-yloxy(2-hydroxypropoxy)phosphoryl]oxydecyl-trimethylazanium is sourced from PubChem (CID 57137744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).