(Z)-1-[2-[2-[(Z)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethoxy]octadec-9-en-1-ol

C42H81N2O3+ — CID 69331332

IUPAC(Z)-1-[2-[2-[(Z)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethoxy]octadec-9-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCC1=[N+](CCO)CCN1CCOC(O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H81N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-43(37-39-45)35-36-44(41)38-40-47-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42,45-46H,3-16,21-40H2,1-2H3/q+1/b19-17-,20-18-
InChIKeyUQFWFRSEWDKDQC-CLFAGFIQSA-N
MW662.12 g/mol
LogP11.12
Rot. Bonds36

About (Z)-1-[2-[2-[(Z)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethoxy]octadec-9-en-1-ol

(Z)-1-[2-[2-[(Z)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethoxy]octadec-9-en-1-ol (PubChem CID 69331332) has the molecular formula C42H81N2O3+ and a molecular weight of 662.12 g/mol. Its IUPAC name is (Z)-1-[2-[2-[(Z)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethoxy]octadec-9-en-1-ol.

Molecular Properties

Compound Name(Z)-1-[2-[2-[(Z)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethoxy]octadec-9-en-1-ol
PubChem CID69331332
Molecular FormulaC42H81N2O3+
Molecular Weight662.12 g/mol
Exact Mass661.62
IUPAC Name(Z)-1-[2-[2-[(Z)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethoxy]octadec-9-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCC1=[N+](CCO)CCN1CCOC(O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H81N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-43(37-39-45)35-36-44(41)38-40-47-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42,45-46H,3-16,21-40H2,1-2H3/q+1/b19-17-,20-18-
InChIKeyUQFWFRSEWDKDQC-CLFAGFIQSA-N
XLogP11.12
TPSA55.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.12
LogP ≤ 511.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (Z)-1-[2-[2-[(Z)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethoxy]octadec-9-en-1-ol with MolForge

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Related Compounds

2-[2-[(E)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride
CID 6437150
carbanide;2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 157262664
2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine
CID 118218153
carbanide;2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine
CID 157225592
2-[2-[(E)-tridec-6-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327593
2-[2-[(E)-octadec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327795
2-[2-[(E)-octadec-10-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327799
2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-3-ium-3-yl]ethanol
CID 68802961
(Z)-1-(2-sulfanyldecoxy)octadec-9-en-1-ol
CID 176937111
(2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol
CID 90657120
1-octadec-9-enoxyethane-1,2-diol
CID 173099928
1-icosoxybutane-1,4-diol
CID 175387447

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-[2-[(Z)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethoxy]octadec-9-en-1-ol?
The IUPAC name of (Z)-1-[2-[2-[(Z)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethoxy]octadec-9-en-1-ol (CID 69331332) is (Z)-1-[2-[2-[(Z)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethoxy]octadec-9-en-1-ol.
What is the SMILES notation for (Z)-1-[2-[2-[(Z)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethoxy]octadec-9-en-1-ol?
The canonical SMILES for (Z)-1-[2-[2-[(Z)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethoxy]octadec-9-en-1-ol is CCCCCCCC/C=C\CCCCCCCC1=[N+](CCO)CCN1CCOC(O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-1-[2-[2-[(Z)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethoxy]octadec-9-en-1-ol?
The InChIKey is UQFWFRSEWDKDQC-CLFAGFIQSA-N. The full InChI is InChI=1S/C42H81N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-43(37-39-45)35-36-44(41)38-40-47-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42,45-46H,3-16,21-40H2,1-2H3/q+1/b19-17-,20-18-.
What are the key properties of (Z)-1-[2-[2-[(Z)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethoxy]octadec-9-en-1-ol?
(Z)-1-[2-[2-[(Z)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethoxy]octadec-9-en-1-ol has a molecular weight of 662.12 g/mol, XLogP of 11.12, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-[2-[(Z)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethoxy]octadec-9-en-1-ol is sourced from PubChem (CID 69331332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).