2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium

C36H77NO4P+ — CID 71587939

IUPAC2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C36H76NO4P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(3,4)34-36-41-42(38,39)40-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-36H2,1-4H3/p+1
InChIKeyDNBQBDAODSVOTP-UHFFFAOYSA-O
MW618.99 g/mol
LogP12.16
Rot. Bonds35

About 2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium

2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium (PubChem CID 71587939) has the molecular formula C36H77NO4P+ and a molecular weight of 618.99 g/mol. Its IUPAC name is 2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium.

Molecular Properties

Compound Name2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium
PubChem CID71587939
Molecular FormulaC36H77NO4P+
Molecular Weight618.99 g/mol
Exact Mass618.56
IUPAC Name2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C36H76NO4P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(3,4)34-36-41-42(38,39)40-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-36H2,1-4H3/p+1
InChIKeyDNBQBDAODSVOTP-UHFFFAOYSA-O
XLogP12.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.99
LogP ≤ 512.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate
CID 45487018
2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate
CID 118731034
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
ethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium
CID 91176227
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312

Frequently Asked Questions

What is the IUPAC name of 2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium?
The IUPAC name of 2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium (CID 71587939) is 2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium.
What is the SMILES notation for 2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium?
The canonical SMILES for 2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium is CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium?
The InChIKey is DNBQBDAODSVOTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H76NO4P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(3,4)34-36-41-42(38,39)40-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-36H2,1-4H3/p+1.
What are the key properties of 2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium?
2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium has a molecular weight of 618.99 g/mol, XLogP of 12.16, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium is sourced from PubChem (CID 71587939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).