6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,5-dien-3-imine

C12H18N3O+ — CID 123750973

IUPAC6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,5-dien-3-imine
SMILES[H]/N=C(\C=C)CC=COCCn1cc[n+](C)c1
InChIInChI=1S/C12H18N3O/c1-3-12(13)5-4-9-16-10-8-15-7-6-14(2)11-15/h3-4,6-7,9,11,13H,1,5,8,10H2,2H3/q+1/b9-4?,13-12+
InChIKeyIBHUIKFSLQWLRE-XKMXXPKNSA-N
MW220.30 g/mol
LogP1.44
Rot. Bonds7

About 6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,5-dien-3-imine

6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,5-dien-3-imine (PubChem CID 123750973) has the molecular formula C12H18N3O+ and a molecular weight of 220.30 g/mol. Its IUPAC name is 6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,5-dien-3-imine.

Molecular Properties

Compound Name6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,5-dien-3-imine
PubChem CID123750973
Molecular FormulaC12H18N3O+
Molecular Weight220.30 g/mol
Exact Mass220.14
IUPAC Name6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,5-dien-3-imine
SMILES[H]/N=C(\C=C)CC=COCCn1cc[n+](C)c1
InChIInChI=1S/C12H18N3O/c1-3-12(13)5-4-9-16-10-8-15-7-6-14(2)11-15/h3-4,6-7,9,11,13H,1,5,8,10H2,2H3/q+1/b9-4?,13-12+
InChIKeyIBHUIKFSLQWLRE-XKMXXPKNSA-N
XLogP1.44
TPSA41.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,2-Difluoropent-4-enyl 1-propan-2-ylimidazole-2-carboximidate
CID 167047200
1-(2,3-Dihydrofuran-2-ylmethyl)imidazole
CID 19018773
1-Ethyl-2-prop-1-enoxyimidazole
CID 69972425
1-[1-[(Z)-prop-1-enoxy]ethyl]imidazole
CID 70139341
1-(1-Prop-1-enoxyethyl)imidazole
CID 70139344
1-(2-Prop-1-enoxyethyl)imidazole
CID 70139346
1-(2-Ethenoxyethyl)-3-prop-2-enylimidazol-1-ium
CID 87121791
1-(2-Butoxyprop-2-enyl)imidazole
CID 89587723
(3E,5E)-6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,3,5-trien-3-amine
CID 118245710
2-[(E)-1-methoxypent-1-enyl]-1,3-dimethylimidazol-1-ium
CID 142281184
N-(2-methoxyethyl)-1-[1-[(Z)-prop-1-enyl]imidazol-2-yl]ethenamine
CID 143757071
1-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]imidazol-1-ium
CID 151515995

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,5-dien-3-imine?
The IUPAC name of 6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,5-dien-3-imine (CID 123750973) is 6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,5-dien-3-imine.
What is the SMILES notation for 6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,5-dien-3-imine?
The canonical SMILES for 6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,5-dien-3-imine is [H]/N=C(\C=C)CC=COCCn1cc[n+](C)c1.
What is the InChIKey of 6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,5-dien-3-imine?
The InChIKey is IBHUIKFSLQWLRE-XKMXXPKNSA-N. The full InChI is InChI=1S/C12H18N3O/c1-3-12(13)5-4-9-16-10-8-15-7-6-14(2)11-15/h3-4,6-7,9,11,13H,1,5,8,10H2,2H3/q+1/b9-4?,13-12+.
What are the key properties of 6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,5-dien-3-imine?
6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,5-dien-3-imine has a molecular weight of 220.30 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,5-dien-3-imine is sourced from PubChem (CID 123750973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).