1-(4,5-dihydroimidazol-1-yl)-2-dodecyl-2-(1-hydroxyethyl)octadec-9-en-1-one

C35H66N2O2 — CID 173181863

IUPAC1-(4,5-dihydroimidazol-1-yl)-2-dodecyl-2-(1-hydroxyethyl)octadec-9-en-1-one
SMILESCCCCCCCCC=CCCCCCCC(CCCCCCCCCCCC)(C(=O)N1C=NCC1)C(C)O
InChIInChI=1S/C35H66N2O2/c1-4-6-8-10-12-14-16-17-18-19-21-23-25-27-29-35(33(3)38,34(39)37-31-30-36-32-37)28-26-24-22-20-15-13-11-9-7-5-2/h17-18,32-33,38H,4-16,19-31H2,1-3H3
InChIKeyMHLANGCTZJBTHH-UHFFFAOYSA-N
MW546.93 g/mol
LogP10.18
Rot. Bonds27

About 1-(4,5-dihydroimidazol-1-yl)-2-dodecyl-2-(1-hydroxyethyl)octadec-9-en-1-one

1-(4,5-dihydroimidazol-1-yl)-2-dodecyl-2-(1-hydroxyethyl)octadec-9-en-1-one (PubChem CID 173181863) has the molecular formula C35H66N2O2 and a molecular weight of 546.93 g/mol. Its IUPAC name is 1-(4,5-dihydroimidazol-1-yl)-2-dodecyl-2-(1-hydroxyethyl)octadec-9-en-1-one.

Molecular Properties

Compound Name1-(4,5-dihydroimidazol-1-yl)-2-dodecyl-2-(1-hydroxyethyl)octadec-9-en-1-one
PubChem CID173181863
Molecular FormulaC35H66N2O2
Molecular Weight546.93 g/mol
Exact Mass546.51
IUPAC Name1-(4,5-dihydroimidazol-1-yl)-2-dodecyl-2-(1-hydroxyethyl)octadec-9-en-1-one
SMILESCCCCCCCCC=CCCCCCCC(CCCCCCCCCCCC)(C(=O)N1C=NCC1)C(C)O
InChIInChI=1S/C35H66N2O2/c1-4-6-8-10-12-14-16-17-18-19-21-23-25-27-29-35(33(3)38,34(39)37-31-30-36-32-37)28-26-24-22-20-15-13-11-9-7-5-2/h17-18,32-33,38H,4-16,19-31H2,1-3H3
InChIKeyMHLANGCTZJBTHH-UHFFFAOYSA-N
XLogP10.18
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.93
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-octadec-9-enoyl] 4,5-dihydroimidazole-1-carboxylate
CID 154636012
1-[(Z)-icos-9-enyl]-4,5-dihydroimidazole
CID 141148808
1-[(E)-nonadec-3-en-3-yl]-4,5-dihydroimidazole
CID 70491830
azane;1-nonadec-4-en-2-yl-4,5-dihydroimidazole
CID 174771585
octadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole
CID 70617412
1-[(E)-octadec-9-en-9-yl]-4,5-dihydroimidazole
CID 70481755
N-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-amine
CID 67857827
propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid
CID 175217551
1-icos-5-en-4-yl-4,5-dihydroimidazole;prop-2-enoic acid
CID 69115000
alumane;(Z)-2,2-bis(2-methylpropyl)octadec-9-enoic acid
CID 175578247
1-tricos-8-en-7-yl-4,5-dihydroimidazole
CID 69115156
2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid
CID 141495778

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dihydroimidazol-1-yl)-2-dodecyl-2-(1-hydroxyethyl)octadec-9-en-1-one?
The IUPAC name of 1-(4,5-dihydroimidazol-1-yl)-2-dodecyl-2-(1-hydroxyethyl)octadec-9-en-1-one (CID 173181863) is 1-(4,5-dihydroimidazol-1-yl)-2-dodecyl-2-(1-hydroxyethyl)octadec-9-en-1-one.
What is the SMILES notation for 1-(4,5-dihydroimidazol-1-yl)-2-dodecyl-2-(1-hydroxyethyl)octadec-9-en-1-one?
The canonical SMILES for 1-(4,5-dihydroimidazol-1-yl)-2-dodecyl-2-(1-hydroxyethyl)octadec-9-en-1-one is CCCCCCCCC=CCCCCCCC(CCCCCCCCCCCC)(C(=O)N1C=NCC1)C(C)O.
What is the InChIKey of 1-(4,5-dihydroimidazol-1-yl)-2-dodecyl-2-(1-hydroxyethyl)octadec-9-en-1-one?
The InChIKey is MHLANGCTZJBTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66N2O2/c1-4-6-8-10-12-14-16-17-18-19-21-23-25-27-29-35(33(3)38,34(39)37-31-30-36-32-37)28-26-24-22-20-15-13-11-9-7-5-2/h17-18,32-33,38H,4-16,19-31H2,1-3H3.
What are the key properties of 1-(4,5-dihydroimidazol-1-yl)-2-dodecyl-2-(1-hydroxyethyl)octadec-9-en-1-one?
1-(4,5-dihydroimidazol-1-yl)-2-dodecyl-2-(1-hydroxyethyl)octadec-9-en-1-one has a molecular weight of 546.93 g/mol, XLogP of 10.18, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dihydroimidazol-1-yl)-2-dodecyl-2-(1-hydroxyethyl)octadec-9-en-1-one is sourced from PubChem (CID 173181863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).