2-[(Z)-icos-11-enyl]sulfanyl-3-methyl-1H-imidazol-3-ium

C24H45N2S+ — CID 132519830

IUPAC2-[(Z)-icos-11-enyl]sulfanyl-3-methyl-1H-imidazol-3-ium
SMILESCCCCCCCC/C=C\CCCCCCCCCCSc1[nH]cc[n+]1C
InChIInChI=1S/C24H44N2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-24-25-21-22-26(24)2/h10-11,21-22H,3-9,12-20,23H2,1-2H3/p+1/b11-10-
InChIKeyRGXWEQIIYZBXKW-KHPPLWFESA-O
MW393.71 g/mol
LogP7.75
Rot. Bonds19

About 2-[(Z)-icos-11-enyl]sulfanyl-3-methyl-1H-imidazol-3-ium

2-[(Z)-icos-11-enyl]sulfanyl-3-methyl-1H-imidazol-3-ium (PubChem CID 132519830) has the molecular formula C24H45N2S+ and a molecular weight of 393.71 g/mol. Its IUPAC name is 2-[(Z)-icos-11-enyl]sulfanyl-3-methyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-[(Z)-icos-11-enyl]sulfanyl-3-methyl-1H-imidazol-3-ium
PubChem CID132519830
Molecular FormulaC24H45N2S+
Molecular Weight393.71 g/mol
Exact Mass393.33
IUPAC Name2-[(Z)-icos-11-enyl]sulfanyl-3-methyl-1H-imidazol-3-ium
SMILESCCCCCCCC/C=C\CCCCCCCCCCSc1[nH]cc[n+]1C
InChIInChI=1S/C24H44N2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-24-25-21-22-26(24)2/h10-11,21-22H,3-9,12-20,23H2,1-2H3/p+1/b11-10-
InChIKeyRGXWEQIIYZBXKW-KHPPLWFESA-O
XLogP7.75
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.71
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

docos-5-ene
CID 54227700
nonadec-5-ene
CID 543596
2-methyl-3-tetradec-1-enyl-1H-imidazol-3-ium
CID 172747712
heptadeca-5,9-diene
CID 123203573
(5E,9E)-nonacosa-5,9-diene
CID 56936191
(Z)-tricos-11-ene
CID 5356790
nonacos-7-ene
CID 71381021
(Z)-triacont-9-ene
CID 57484178
hexacont-21-ene
CID 54293076
pentacos-9-ene
CID 25201650
(Z)-heptadec-8-ene
CID 5352243
(Z)-docos-9-ene
CID 11690102

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-icos-11-enyl]sulfanyl-3-methyl-1H-imidazol-3-ium?
The IUPAC name of 2-[(Z)-icos-11-enyl]sulfanyl-3-methyl-1H-imidazol-3-ium (CID 132519830) is 2-[(Z)-icos-11-enyl]sulfanyl-3-methyl-1H-imidazol-3-ium.
What is the SMILES notation for 2-[(Z)-icos-11-enyl]sulfanyl-3-methyl-1H-imidazol-3-ium?
The canonical SMILES for 2-[(Z)-icos-11-enyl]sulfanyl-3-methyl-1H-imidazol-3-ium is CCCCCCCC/C=C\CCCCCCCCCCSc1[nH]cc[n+]1C.
What is the InChIKey of 2-[(Z)-icos-11-enyl]sulfanyl-3-methyl-1H-imidazol-3-ium?
The InChIKey is RGXWEQIIYZBXKW-KHPPLWFESA-O. The full InChI is InChI=1S/C24H44N2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-24-25-21-22-26(24)2/h10-11,21-22H,3-9,12-20,23H2,1-2H3/p+1/b11-10-.
What are the key properties of 2-[(Z)-icos-11-enyl]sulfanyl-3-methyl-1H-imidazol-3-ium?
2-[(Z)-icos-11-enyl]sulfanyl-3-methyl-1H-imidazol-3-ium has a molecular weight of 393.71 g/mol, XLogP of 7.75, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-icos-11-enyl]sulfanyl-3-methyl-1H-imidazol-3-ium is sourced from PubChem (CID 132519830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).