(3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium)

C29H67N2O8P — CID 174936569

IUPAC(3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium)
SMILESCCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])[O-].C[N+](C)(C)CCO.C[N+](C)(C)CCO
InChIInChI=1S/C19H41O6P.2C5H14NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-19(20)18-25-26(21,22)23;2*1-6(2,3)4-5-7/h19-20H,2-18H2,1H3,(H2,21,22,23);2*7H,4-5H2,1-3H3/q;2*+1/p-2
InChIKeyCBAOYHGATQFBPO-UHFFFAOYSA-L
MW602.84 g/mol
LogP3.06
Rot. Bonds24

About (3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium)

(3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium) (PubChem CID 174936569) has the molecular formula C29H67N2O8P and a molecular weight of 602.84 g/mol. Its IUPAC name is (3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium).

Molecular Properties

Compound Name(3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium)
PubChem CID174936569
Molecular FormulaC29H67N2O8P
Molecular Weight602.84 g/mol
Exact Mass602.46
IUPAC Name(3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium)
SMILESCCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])[O-].C[N+](C)(C)CCO.C[N+](C)(C)CCO
InChIInChI=1S/C19H41O6P.2C5H14NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-19(20)18-25-26(21,22)23;2*1-6(2,3)4-5-7/h19-20H,2-18H2,1H3,(H2,21,22,23);2*7H,4-5H2,1-3H3/q;2*+1/p-2
InChIKeyCBAOYHGATQFBPO-UHFFFAOYSA-L
XLogP3.06
TPSA142.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.84
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

(3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate
CID 14017161
14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium
CID 14376333
(2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate
CID 177097808
hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
CID 173035540
[(2R)-2-hydroxy-3-[(E)-octadec-4-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177469489
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
sodium 2-[(2-hydroxy-3-tetradecoxypropyl)amino]ethyl phosphate
CID 19694614
ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
CID 159833302
2,3-dihydroxypropyl (2-hydroxy-3-icosoxypropyl) hydrogen phosphate
CID 75960345
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate
CID 52927460
[(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 163195465

Frequently Asked Questions

What is the IUPAC name of (3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium)?
The IUPAC name of (3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium) (CID 174936569) is (3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium).
What is the SMILES notation for (3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium)?
The canonical SMILES for (3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium) is CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])[O-].C[N+](C)(C)CCO.C[N+](C)(C)CCO.
What is the InChIKey of (3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium)?
The InChIKey is CBAOYHGATQFBPO-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H41O6P.2C5H14NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-19(20)18-25-26(21,22)23;2*1-6(2,3)4-5-7/h19-20H,2-18H2,1H3,(H2,21,22,23);2*7H,4-5H2,1-3H3/q;2*+1/p-2.
What are the key properties of (3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium)?
(3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium) has a molecular weight of 602.84 g/mol, XLogP of 3.06, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium) is sourced from PubChem (CID 174936569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).