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

C42H81N3O5S — CID 170846893

IUPAC(E)-N-[2-[2-[(E)-heptadec-8-enyl]-1-methyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate
SMILESCCCCCCCC/C=C/CCCCCCCC1=NCC[N+]1(C)CC/N=C(\[O-])CCCCCCC/C=C/CCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C41H77N3O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-42-36-38-44(40,3)39-37-43-41(45)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+;
InChIKeyASOLQNQTXIEOPJ-RRCQUFFISA-N
MW740.19 g/mol
LogP11.11
Rot. Bonds34

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

(E)-N-[2-[2-[(E)-heptadec-8-enyl]-1-methyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate (PubChem CID 170846893) has the molecular formula C42H81N3O5S and a molecular weight of 740.19 g/mol. Its IUPAC name is (E)-N-[2-[2-[(E)-heptadec-8-enyl]-1-methyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate.

Molecular Properties

Compound Name(E)-N-[2-[2-[(E)-heptadec-8-enyl]-1-methyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate
PubChem CID170846893
Molecular FormulaC42H81N3O5S
Molecular Weight740.19 g/mol
Exact Mass739.59
IUPAC Name(E)-N-[2-[2-[(E)-heptadec-8-enyl]-1-methyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate
SMILESCCCCCCCC/C=C/CCCCCCCC1=NCC[N+]1(C)CC/N=C(\[O-])CCCCCCC/C=C/CCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C41H77N3O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-42-36-38-44(40,3)39-37-43-41(45)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+;
InChIKeyASOLQNQTXIEOPJ-RRCQUFFISA-N
XLogP11.11
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.19
LogP ≤ 511.11
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_2', 'substructure': 'N/A'}

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Related Compounds

1H-Imidazolium, 1-ethyl-2-(8-heptadecen-1-yl)-4,5-dihydro-3-(2-hydroxyethyl)-, ethyl sulfate (1:1)
CID 6437205
1H-Imidazolium, 1-ethyl-2-[(8Z)-8-heptadecen-1-yl]-4,5-dihydro-1-(2-hydroxyethyl)-, ethyl sulfate (1:1)
CID 6437423
1h-imidazolium, 1-ethyl-2-(8-heptadecenyl)-4,5-dihydro-3-(2-hydroxyethyl)-, ethyl sulfate (salt)
CID 109623
1H-Imidazolium, 1-ethyl-2-(heptadecen-1-yl)-4,5-dihydro-3-(2-hydroxyethyl)-, ethyl sulfate (1:1)
CID 6437487
Sulfuric acid, diethyl ester, compd. with 2-(8-heptadecen-1-yl)-4,5-dihydro-1H-imidazole-1-ethanol (1:1)
CID 6437562
1H-Imidazolium, 1,1'-(1,2-ethanediyl)bis(2-(8-heptadecenyl)-4,5-dihydro-3-methyl-, bis(methyl sulfate)
CID 91668091
2-Heptadec-8-enyl-1-[2-(2-heptadec-8-enyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate
CID 138395956
1-Ethyl-2-(8-heptadecenyl)-4,5-dihydro-1-(2-hydroxyethyl)-1H-imidazolium ethyl sulphate
CID 108566
(Z)-N-[2-[2-[(Z)-heptadec-8-enyl]-1-methyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate
CID 170841498
Diethyl sulfate--2-[2-(heptadec-8-en-1-yl)-4,5-dihydro-1H-imidazol-1-yl]ethan-1-ol (1/1)
CID 110458
(Z)-1-Ethyl-2-(8-heptadecenyl)-4,5-dihydro-3-(2-hydroxyethyl)-1H-imidazolium ethyl sulphate
CID 44147108
(Z)-2-(8-Heptadecenyl)-4,5-dihydro-1-(2-hydroxyethyl)-1-methyl-1H-imidazolium methyl sulphate
CID 44151862

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-[(E)-heptadec-8-enyl]-1-methyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate?
The IUPAC name of (E)-N-[2-[2-[(E)-heptadec-8-enyl]-1-methyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate (CID 170846893) is (E)-N-[2-[2-[(E)-heptadec-8-enyl]-1-methyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate.
What is the SMILES notation for (E)-N-[2-[2-[(E)-heptadec-8-enyl]-1-methyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate?
The canonical SMILES for (E)-N-[2-[2-[(E)-heptadec-8-enyl]-1-methyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate is CCCCCCCC/C=C/CCCCCCCC1=NCC[N+]1(C)CC/N=C(\[O-])CCCCCCC/C=C/CCCCCCCC.COS(=O)(=O)O.
What is the InChIKey of (E)-N-[2-[2-[(E)-heptadec-8-enyl]-1-methyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate?
The InChIKey is ASOLQNQTXIEOPJ-RRCQUFFISA-N. The full InChI is InChI=1S/C41H77N3O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-42-36-38-44(40,3)39-37-43-41(45)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 (E)-N-[2-[2-[(E)-heptadec-8-enyl]-1-methyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate?
(E)-N-[2-[2-[(E)-heptadec-8-enyl]-1-methyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate has a molecular weight of 740.19 g/mol, XLogP of 11.11, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-[(E)-heptadec-8-enyl]-1-methyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enimidate;methyl hydrogen sulfate is sourced from PubChem (CID 170846893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).