2-hydroxyethyl-dimethyl-[6-octadec-9-enoyloxy-4-(2-octadec-9-enoyloxyethyl)-3-oxohexyl]azanium

C48H90NO6+ — CID 123838814

IUPAC2-hydroxyethyl-dimethyl-[6-octadec-9-enoyloxy-4-(2-octadec-9-enoyloxyethyl)-3-oxohexyl]azanium
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCC(CCOC(=O)CCCCCCCC=CCCCCCCCC)C(=O)CC[N+](C)(C)CCO
InChIInChI=1S/C48H90NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47(52)54-43-38-45(46(51)37-40-49(3,4)41-42-50)39-44-55-48(53)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,45,50H,5-18,23-44H2,1-4H3/q+1
InChIKeyMNIDOUCZACPPPX-UHFFFAOYSA-N
MW777.25 g/mol
LogP12.57
Rot. Bonds42

About 2-hydroxyethyl-dimethyl-[6-octadec-9-enoyloxy-4-(2-octadec-9-enoyloxyethyl)-3-oxohexyl]azanium

2-hydroxyethyl-dimethyl-[6-octadec-9-enoyloxy-4-(2-octadec-9-enoyloxyethyl)-3-oxohexyl]azanium (PubChem CID 123838814) has the molecular formula C48H90NO6+ and a molecular weight of 777.25 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-[6-octadec-9-enoyloxy-4-(2-octadec-9-enoyloxyethyl)-3-oxohexyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-[6-octadec-9-enoyloxy-4-(2-octadec-9-enoyloxyethyl)-3-oxohexyl]azanium
PubChem CID123838814
Molecular FormulaC48H90NO6+
Molecular Weight777.25 g/mol
Exact Mass776.68
IUPAC Name2-hydroxyethyl-dimethyl-[6-octadec-9-enoyloxy-4-(2-octadec-9-enoyloxyethyl)-3-oxohexyl]azanium
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCC(CCOC(=O)CCCCCCCC=CCCCCCCCC)C(=O)CC[N+](C)(C)CCO
InChIInChI=1S/C48H90NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47(52)54-43-38-45(46(51)37-40-49(3,4)41-42-50)39-44-55-48(53)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,45,50H,5-18,23-44H2,1-4H3/q+1
InChIKeyMNIDOUCZACPPPX-UHFFFAOYSA-N
XLogP12.57
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.25
LogP ≤ 512.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl-dimethyl-[6-octadec-9-enoyloxy-4-(2-octadec-9-enoyloxyethyl)-3-oxohexyl]azanium with MolForge

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Related Compounds

[5-dodecanoyloxy-3-(2-dodecanoyloxyethyl)-2-oxopentyl]-(2-hydroxyethyl)-dimethylazanium
CID 89394385
2-hydroxyethyl-methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium
CID 175883266
3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium
CID 140540706
1,3-di(octadec-9-enoyloxy)propyl-trimethylazanium
CID 90903951
3-methylbutyl (Z)-hexadec-9-enoate
CID 87383164
(3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate
CID 91406374
propan-1-ol;propyl octadec-9-enoate
CID 173390111
[(E)-octadec-9-enyl] (Z)-tetradec-9-enoate
CID 91750325
hentriacontyl (Z)-tetradec-9-enoate
CID 166098214
tritriacontyl (Z)-tetradec-9-enoate
CID 166098560
octadecyl (E)-hexadec-11-enoate
CID 42607326
methyl-tris[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium
CID 134226715

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-[6-octadec-9-enoyloxy-4-(2-octadec-9-enoyloxyethyl)-3-oxohexyl]azanium?
The IUPAC name of 2-hydroxyethyl-dimethyl-[6-octadec-9-enoyloxy-4-(2-octadec-9-enoyloxyethyl)-3-oxohexyl]azanium (CID 123838814) is 2-hydroxyethyl-dimethyl-[6-octadec-9-enoyloxy-4-(2-octadec-9-enoyloxyethyl)-3-oxohexyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-[6-octadec-9-enoyloxy-4-(2-octadec-9-enoyloxyethyl)-3-oxohexyl]azanium?
The canonical SMILES for 2-hydroxyethyl-dimethyl-[6-octadec-9-enoyloxy-4-(2-octadec-9-enoyloxyethyl)-3-oxohexyl]azanium is CCCCCCCCC=CCCCCCCCC(=O)OCCC(CCOC(=O)CCCCCCCC=CCCCCCCCC)C(=O)CC[N+](C)(C)CCO.
What is the InChIKey of 2-hydroxyethyl-dimethyl-[6-octadec-9-enoyloxy-4-(2-octadec-9-enoyloxyethyl)-3-oxohexyl]azanium?
The InChIKey is MNIDOUCZACPPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H90NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47(52)54-43-38-45(46(51)37-40-49(3,4)41-42-50)39-44-55-48(53)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,45,50H,5-18,23-44H2,1-4H3/q+1.
What are the key properties of 2-hydroxyethyl-dimethyl-[6-octadec-9-enoyloxy-4-(2-octadec-9-enoyloxyethyl)-3-oxohexyl]azanium?
2-hydroxyethyl-dimethyl-[6-octadec-9-enoyloxy-4-(2-octadec-9-enoyloxyethyl)-3-oxohexyl]azanium has a molecular weight of 777.25 g/mol, XLogP of 12.57, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-[6-octadec-9-enoyloxy-4-(2-octadec-9-enoyloxyethyl)-3-oxohexyl]azanium is sourced from PubChem (CID 123838814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).