2-[3-(2-hydroxyethyl)-2-[(Z)-octadec-9-enoyl]imidazolidin-1-yl]ethyl (Z)-octadec-9-enoate;hydrochloride

C43H81ClN2O4 — CID 175081948

IUPAC2-[3-(2-hydroxyethyl)-2-[(Z)-octadec-9-enoyl]imidazolidin-1-yl]ethyl (Z)-octadec-9-enoate;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN1CCN(CCO)C1C(=O)CCCCCCC/C=C\CCCCCCCC.Cl
InChIInChI=1S/C43H80N2O4.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(47)43-44(37-39-46)35-36-45(43)38-40-49-42(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,43,46H,3-16,21-40H2,1-2H3;1H/b19-17-,20-18-;
InChIKeySGFCZNFOCSWDGV-AWLASTDMSA-N
MW725.58 g/mol
LogP11.53
Rot. Bonds36

About 2-[3-(2-hydroxyethyl)-2-[(Z)-octadec-9-enoyl]imidazolidin-1-yl]ethyl (Z)-octadec-9-enoate;hydrochloride

2-[3-(2-hydroxyethyl)-2-[(Z)-octadec-9-enoyl]imidazolidin-1-yl]ethyl (Z)-octadec-9-enoate;hydrochloride (PubChem CID 175081948) has the molecular formula C43H81ClN2O4 and a molecular weight of 725.58 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethyl)-2-[(Z)-octadec-9-enoyl]imidazolidin-1-yl]ethyl (Z)-octadec-9-enoate;hydrochloride.

Molecular Properties

Compound Name2-[3-(2-hydroxyethyl)-2-[(Z)-octadec-9-enoyl]imidazolidin-1-yl]ethyl (Z)-octadec-9-enoate;hydrochloride
PubChem CID175081948
Molecular FormulaC43H81ClN2O4
Molecular Weight725.58 g/mol
Exact Mass724.59
IUPAC Name2-[3-(2-hydroxyethyl)-2-[(Z)-octadec-9-enoyl]imidazolidin-1-yl]ethyl (Z)-octadec-9-enoate;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN1CCN(CCO)C1C(=O)CCCCCCC/C=C\CCCCCCCC.Cl
InChIInChI=1S/C43H80N2O4.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(47)43-44(37-39-46)35-36-45(43)38-40-49-42(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,43,46H,3-16,21-40H2,1-2H3;1H/b19-17-,20-18-;
InChIKeySGFCZNFOCSWDGV-AWLASTDMSA-N
XLogP11.53
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.58
LogP ≤ 511.53
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'}

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Related Compounds

2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate
CID 122673108
propan-1-ol;propyl octadec-9-enoate
CID 173390111
2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
19-hydroxynonadecyl icos-13-enoate
CID 166097726
25-hydroxypentacosyl icos-13-enoate
CID 166097569
ethene;2-hydroxyethyl (Z)-octadec-9-enoate
CID 173424780
4-hydroxybutyl (Z)-octadec-9-enoate
CID 6432871
27-hydroxyheptacosyl icos-11-enoate
CID 170564361
19-hydroxynonadecyl (Z)-hexadec-9-enoate
CID 166097732
32-hydroxydotriacontyl icos-13-enoate
CID 166098294
[(Z)-non-3-enyl] 8-hydroxyoctanoate
CID 172621176
13-hydroxytridecyl tetracos-15-enoate
CID 166098217

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethyl)-2-[(Z)-octadec-9-enoyl]imidazolidin-1-yl]ethyl (Z)-octadec-9-enoate;hydrochloride?
The IUPAC name of 2-[3-(2-hydroxyethyl)-2-[(Z)-octadec-9-enoyl]imidazolidin-1-yl]ethyl (Z)-octadec-9-enoate;hydrochloride (CID 175081948) is 2-[3-(2-hydroxyethyl)-2-[(Z)-octadec-9-enoyl]imidazolidin-1-yl]ethyl (Z)-octadec-9-enoate;hydrochloride.
What is the SMILES notation for 2-[3-(2-hydroxyethyl)-2-[(Z)-octadec-9-enoyl]imidazolidin-1-yl]ethyl (Z)-octadec-9-enoate;hydrochloride?
The canonical SMILES for 2-[3-(2-hydroxyethyl)-2-[(Z)-octadec-9-enoyl]imidazolidin-1-yl]ethyl (Z)-octadec-9-enoate;hydrochloride is CCCCCCCC/C=C\CCCCCCCC(=O)OCCN1CCN(CCO)C1C(=O)CCCCCCC/C=C\CCCCCCCC.Cl.
What is the InChIKey of 2-[3-(2-hydroxyethyl)-2-[(Z)-octadec-9-enoyl]imidazolidin-1-yl]ethyl (Z)-octadec-9-enoate;hydrochloride?
The InChIKey is SGFCZNFOCSWDGV-AWLASTDMSA-N. The full InChI is InChI=1S/C43H80N2O4.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(47)43-44(37-39-46)35-36-45(43)38-40-49-42(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,43,46H,3-16,21-40H2,1-2H3;1H/b19-17-,20-18-;.
What are the key properties of 2-[3-(2-hydroxyethyl)-2-[(Z)-octadec-9-enoyl]imidazolidin-1-yl]ethyl (Z)-octadec-9-enoate;hydrochloride?
2-[3-(2-hydroxyethyl)-2-[(Z)-octadec-9-enoyl]imidazolidin-1-yl]ethyl (Z)-octadec-9-enoate;hydrochloride has a molecular weight of 725.58 g/mol, XLogP of 11.53, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethyl)-2-[(Z)-octadec-9-enoyl]imidazolidin-1-yl]ethyl (Z)-octadec-9-enoate;hydrochloride is sourced from PubChem (CID 175081948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).