[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-(3-methylimidazol-3-ium-1-yl)acetate

C26H47N2O2+ — CID 172651884

IUPAC[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-(3-methylimidazol-3-ium-1-yl)acetate
SMILESC/C(=C\COC(=O)Cn1cc[n+](C)c1)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C26H47N2O2/c1-22(2)10-7-11-23(3)12-8-13-24(4)14-9-15-25(5)16-19-30-26(29)20-28-18-17-27(6)21-28/h16-18,21-24H,7-15,19-20H2,1-6H3/q+1/b25-16+/t23-,24-/m1/s1
InChIKeyRQSNVGXYSWKTIZ-DBCJPCAGSA-N
MW419.67 g/mol
LogP6.24
Rot. Bonds16

About [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-(3-methylimidazol-3-ium-1-yl)acetate

[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-(3-methylimidazol-3-ium-1-yl)acetate (PubChem CID 172651884) has the molecular formula C26H47N2O2+ and a molecular weight of 419.67 g/mol. Its IUPAC name is [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-(3-methylimidazol-3-ium-1-yl)acetate.

Molecular Properties

Compound Name[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-(3-methylimidazol-3-ium-1-yl)acetate
PubChem CID172651884
Molecular FormulaC26H47N2O2+
Molecular Weight419.67 g/mol
Exact Mass419.36
IUPAC Name[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-(3-methylimidazol-3-ium-1-yl)acetate
SMILESC/C(=C\COC(=O)Cn1cc[n+](C)c1)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C26H47N2O2/c1-22(2)10-7-11-23(3)12-8-13-24(4)14-9-15-25(5)16-19-30-26(29)20-28-18-17-27(6)21-28/h16-18,21-24H,7-15,19-20H2,1-6H3/q+1/b25-16+/t23-,24-/m1/s1
InChIKeyRQSNVGXYSWKTIZ-DBCJPCAGSA-N
XLogP6.24
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.67
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-(3-methylimidazol-3-ium-1-yl)acetate with MolForge

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Related Compounds

bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
CID 173326109
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate
CID 91533823
[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (4Z,8E,12E,16E,20E,24Z,28E,32Z,36E)-5,9,13,17,21,25,29,33,37,41-decamethyldotetraconta-4,8,12,16,20,24,28,32,36,40-decaenoate
CID 24837759
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate
CID 139683375
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 20833825
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-hydroxybenzoate
CID 141183954
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
methyl 4,8,12,16-tetramethylheptadec-3-enoate
CID 86672626
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684
4-O-(4-tert-butylcyclohexyl) 1-O-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] butanedioate
CID 162364376
(6E)-8-methoxy-2,6-dimethylnona-2,6-diene;[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate
CID 158258427

Frequently Asked Questions

What is the IUPAC name of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-(3-methylimidazol-3-ium-1-yl)acetate?
The IUPAC name of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-(3-methylimidazol-3-ium-1-yl)acetate (CID 172651884) is [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-(3-methylimidazol-3-ium-1-yl)acetate.
What is the SMILES notation for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-(3-methylimidazol-3-ium-1-yl)acetate?
The canonical SMILES for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-(3-methylimidazol-3-ium-1-yl)acetate is C/C(=C\COC(=O)Cn1cc[n+](C)c1)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-(3-methylimidazol-3-ium-1-yl)acetate?
The InChIKey is RQSNVGXYSWKTIZ-DBCJPCAGSA-N. The full InChI is InChI=1S/C26H47N2O2/c1-22(2)10-7-11-23(3)12-8-13-24(4)14-9-15-25(5)16-19-30-26(29)20-28-18-17-27(6)21-28/h16-18,21-24H,7-15,19-20H2,1-6H3/q+1/b25-16+/t23-,24-/m1/s1.
What are the key properties of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-(3-methylimidazol-3-ium-1-yl)acetate?
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-(3-methylimidazol-3-ium-1-yl)acetate has a molecular weight of 419.67 g/mol, XLogP of 6.24, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-(3-methylimidazol-3-ium-1-yl)acetate is sourced from PubChem (CID 172651884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).