(Z)-N-[2-[2-[(Z)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate

C42H81N3O5S — CID 170841240

IUPAC(Z)-N-[2-[2-[(Z)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC1=[N+](C)CCN1CC/N=C(\[O-])CCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C41H77N3O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(45)42-36-37-44-39-38-43(3)41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h18-21H,4-17,22-39H2,1-3H3;1H3,(H,2,3,4)/b20-18-,21-19-;
InChIKeyHFVLFKXWKDRMSW-YIQDKWKASA-N
MW740.19 g/mol
LogP10.61
Rot. Bonds34

About (Z)-N-[2-[2-[(Z)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate

(Z)-N-[2-[2-[(Z)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate (PubChem CID 170841240) has the molecular formula C42H81N3O5S and a molecular weight of 740.19 g/mol. Its IUPAC name is (Z)-N-[2-[2-[(Z)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate.

Molecular Properties

Compound Name(Z)-N-[2-[2-[(Z)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate
PubChem CID170841240
Molecular FormulaC42H81N3O5S
Molecular Weight740.19 g/mol
Exact Mass739.59
IUPAC Name(Z)-N-[2-[2-[(Z)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC1=[N+](C)CCN1CC/N=C(\[O-])CCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C41H77N3O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(45)42-36-37-44-39-38-43(3)41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h18-21H,4-17,22-39H2,1-3H3;1H3,(H,2,3,4)/b20-18-,21-19-;
InChIKeyHFVLFKXWKDRMSW-YIQDKWKASA-N
XLogP10.61
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.19
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[2-[(Z)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate?
The IUPAC name of (Z)-N-[2-[2-[(Z)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate (CID 170841240) is (Z)-N-[2-[2-[(Z)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate.
What is the SMILES notation for (Z)-N-[2-[2-[(Z)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate?
The canonical SMILES for (Z)-N-[2-[2-[(Z)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate is CCCCCCCC/C=C\CCCCCCCC1=[N+](C)CCN1CC/N=C(\[O-])CCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)O.
What is the InChIKey of (Z)-N-[2-[2-[(Z)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate?
The InChIKey is HFVLFKXWKDRMSW-YIQDKWKASA-N. The full InChI is InChI=1S/C41H77N3O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(45)42-36-37-44-39-38-43(3)41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h18-21H,4-17,22-39H2,1-3H3;1H3,(H,2,3,4)/b20-18-,21-19-;.
What are the key properties of (Z)-N-[2-[2-[(Z)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate?
(Z)-N-[2-[2-[(Z)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate has a molecular weight of 740.19 g/mol, XLogP of 10.61, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[2-[(Z)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate is sourced from PubChem (CID 170841240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).