(3E,7E)-7-ethyl-5-N-[4-(3-methylimidazol-3-ium-1-yl)but-2-en-2-yl]dodeca-3,7,10-triene-5,6-diimine

C22H33N4+ — CID 123277217

IUPAC(3E,7E)-7-ethyl-5-N-[4-(3-methylimidazol-3-ium-1-yl)but-2-en-2-yl]dodeca-3,7,10-triene-5,6-diimine
SMILES[H]N=C(/C(=C/CC=CC)CC)C(/C=C/CC)=N/C(C)=CCn1cc[n+](C)c1
InChIInChI=1S/C22H33N4/c1-6-9-11-12-20(8-3)22(23)21(13-10-7-2)24-19(4)14-15-26-17-16-25(5)18-26/h6,9-10,12-14,16-18,23H,7-8,11,15H2,1-5H3/q+1/b9-6?,13-10+,19-14?,20-12+,23-22+,24-21+
InChIKeyNMDCVGWEGXESAO-NLOYDSGKSA-N
MW353.53 g/mol
LogP4.95
Rot. Bonds10

About (3E,7E)-7-ethyl-5-N-[4-(3-methylimidazol-3-ium-1-yl)but-2-en-2-yl]dodeca-3,7,10-triene-5,6-diimine

(3E,7E)-7-ethyl-5-N-[4-(3-methylimidazol-3-ium-1-yl)but-2-en-2-yl]dodeca-3,7,10-triene-5,6-diimine (PubChem CID 123277217) has the molecular formula C22H33N4+ and a molecular weight of 353.53 g/mol. Its IUPAC name is (3E,7E)-7-ethyl-5-N-[4-(3-methylimidazol-3-ium-1-yl)but-2-en-2-yl]dodeca-3,7,10-triene-5,6-diimine.

Molecular Properties

Compound Name(3E,7E)-7-ethyl-5-N-[4-(3-methylimidazol-3-ium-1-yl)but-2-en-2-yl]dodeca-3,7,10-triene-5,6-diimine
PubChem CID123277217
Molecular FormulaC22H33N4+
Molecular Weight353.53 g/mol
Exact Mass353.27
IUPAC Name(3E,7E)-7-ethyl-5-N-[4-(3-methylimidazol-3-ium-1-yl)but-2-en-2-yl]dodeca-3,7,10-triene-5,6-diimine
SMILES[H]N=C(/C(=C/CC=CC)CC)C(/C=C/CC)=N/C(C)=CCn1cc[n+](C)c1
InChIInChI=1S/C22H33N4/c1-6-9-11-12-20(8-3)22(23)21(13-10-7-2)24-19(4)14-15-26-17-16-25(5)18-26/h6,9-10,12-14,16-18,23H,7-8,11,15H2,1-5H3/q+1/b9-6?,13-10+,19-14?,20-12+,23-22+,24-21+
InChIKeyNMDCVGWEGXESAO-NLOYDSGKSA-N
XLogP4.95
TPSA45.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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(2S)-N-(2-imidazol-1-ylethyl)-N,6-dimethylhept-5-en-2-amine
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CID 142827325
5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine
CID 142996608
1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenyl]imidazol-1-ium
CID 44429843
3-[2,6-di(propan-2-yl)cyclohexa-1,4-dien-1-yl]-1-[2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-yl]-4H-imidazole-1,3-diium-4-ide
CID 159171271
7,20,21,23-Tetraza-10-azoniapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(20),2(23),3,5,8,10(22),11,13,15(21),16,18-undecaene
CID 20816074
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Frequently Asked Questions

What is the IUPAC name of (3E,7E)-7-ethyl-5-N-[4-(3-methylimidazol-3-ium-1-yl)but-2-en-2-yl]dodeca-3,7,10-triene-5,6-diimine?
The IUPAC name of (3E,7E)-7-ethyl-5-N-[4-(3-methylimidazol-3-ium-1-yl)but-2-en-2-yl]dodeca-3,7,10-triene-5,6-diimine (CID 123277217) is (3E,7E)-7-ethyl-5-N-[4-(3-methylimidazol-3-ium-1-yl)but-2-en-2-yl]dodeca-3,7,10-triene-5,6-diimine.
What is the SMILES notation for (3E,7E)-7-ethyl-5-N-[4-(3-methylimidazol-3-ium-1-yl)but-2-en-2-yl]dodeca-3,7,10-triene-5,6-diimine?
The canonical SMILES for (3E,7E)-7-ethyl-5-N-[4-(3-methylimidazol-3-ium-1-yl)but-2-en-2-yl]dodeca-3,7,10-triene-5,6-diimine is [H]N=C(/C(=C/CC=CC)CC)C(/C=C/CC)=N/C(C)=CCn1cc[n+](C)c1.
What is the InChIKey of (3E,7E)-7-ethyl-5-N-[4-(3-methylimidazol-3-ium-1-yl)but-2-en-2-yl]dodeca-3,7,10-triene-5,6-diimine?
The InChIKey is NMDCVGWEGXESAO-NLOYDSGKSA-N. The full InChI is InChI=1S/C22H33N4/c1-6-9-11-12-20(8-3)22(23)21(13-10-7-2)24-19(4)14-15-26-17-16-25(5)18-26/h6,9-10,12-14,16-18,23H,7-8,11,15H2,1-5H3/q+1/b9-6?,13-10+,19-14?,20-12+,23-22+,24-21+.
What are the key properties of (3E,7E)-7-ethyl-5-N-[4-(3-methylimidazol-3-ium-1-yl)but-2-en-2-yl]dodeca-3,7,10-triene-5,6-diimine?
(3E,7E)-7-ethyl-5-N-[4-(3-methylimidazol-3-ium-1-yl)but-2-en-2-yl]dodeca-3,7,10-triene-5,6-diimine has a molecular weight of 353.53 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E)-7-ethyl-5-N-[4-(3-methylimidazol-3-ium-1-yl)but-2-en-2-yl]dodeca-3,7,10-triene-5,6-diimine is sourced from PubChem (CID 123277217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).