1-methyl-2-[(E)-undec-8-enyl]-4,5-dihydro-1H-imidazol-1-ium

C15H29N2+ — CID 59944074

IUPAC1-methyl-2-[(E)-undec-8-enyl]-4,5-dihydro-1H-imidazol-1-ium
SMILESCC/C=C/CCCCCCCC1=NCC[NH+]1C
InChIInChI=1S/C15H28N2/c1-3-4-5-6-7-8-9-10-11-12-15-16-13-14-17(15)2/h4-5H,3,6-14H2,1-2H3/p+1/b5-4+
InChIKeyDROHQKNFHNEDDW-SNAWJCMRSA-O
MW237.41 g/mol
LogP2.61
Rot. Bonds9

About 1-methyl-2-[(E)-undec-8-enyl]-4,5-dihydro-1H-imidazol-1-ium

1-methyl-2-[(E)-undec-8-enyl]-4,5-dihydro-1H-imidazol-1-ium (PubChem CID 59944074) has the molecular formula C15H29N2+ and a molecular weight of 237.41 g/mol. Its IUPAC name is 1-methyl-2-[(E)-undec-8-enyl]-4,5-dihydro-1H-imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-[(E)-undec-8-enyl]-4,5-dihydro-1H-imidazol-1-ium
PubChem CID59944074
Molecular FormulaC15H29N2+
Molecular Weight237.41 g/mol
Exact Mass237.23
IUPAC Name1-methyl-2-[(E)-undec-8-enyl]-4,5-dihydro-1H-imidazol-1-ium
SMILESCC/C=C/CCCCCCCC1=NCC[NH+]1C
InChIInChI=1S/C15H28N2/c1-3-4-5-6-7-8-9-10-11-12-15-16-13-14-17(15)2/h4-5H,3,6-14H2,1-2H3/p+1/b5-4+
InChIKeyDROHQKNFHNEDDW-SNAWJCMRSA-O
XLogP2.61
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 52.61
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'}

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Related Compounds

1H-Imidazole-1-ethanamine, 2-(8-heptadecen-1-yl)-4,5-dihydro-
CID 6437219
2-(8-Heptadecen-1-yl)-N-(2-(2-(8-heptadecen-1-yl)-4,5-dihydro-1H-imidazol-1-yl)ethyl)-4,5-dihydro-1H-imidazole-1-ethanamine
CID 107490
(Z)-2-(8-heptadecenyl)-4,5-dihydro-1H-imidazole-1-ethylamine
CID 6436525
2-(2-Heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethanamine
CID 88595
1H-Imidazole-1-ethanamine, 2-(heptadecen-1-yl)-4,5-dihydro-
CID 117624
N-(2-Aminoethyl)-N'-(2-(2-(8Z)-8-heptadecenyl-4,5-dihydro-1H-imidazol-1-yl)ethyl)1,2-ethanediamine
CID 22833348
N-(2-Aminoethyl)-N'-(2-(2-(8-heptadecenyl)-4,5-dihydro-1H-imidazol-1-yl)ethyl)ethylenediamine
CID 6437097
Ethyl-2-oleyl imidazolinium-methyl sulfate
CID 88245202
(Z)-N-[2-[2-(8-heptadecenyl)-4,5-dihydro-1H-imidazol-1-yl]ethyl]ethylenediamine
CID 6436526
2-(Octadec-9-EN-1-YL)-4,5-dihydro-1H-imidazole
CID 62631
N-aminoethyl-2-heptadecenylimidazoline
CID 176267
Heptadecenylimidazoline
CID 6435860

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(E)-undec-8-enyl]-4,5-dihydro-1H-imidazol-1-ium?
The IUPAC name of 1-methyl-2-[(E)-undec-8-enyl]-4,5-dihydro-1H-imidazol-1-ium (CID 59944074) is 1-methyl-2-[(E)-undec-8-enyl]-4,5-dihydro-1H-imidazol-1-ium.
What is the SMILES notation for 1-methyl-2-[(E)-undec-8-enyl]-4,5-dihydro-1H-imidazol-1-ium?
The canonical SMILES for 1-methyl-2-[(E)-undec-8-enyl]-4,5-dihydro-1H-imidazol-1-ium is CC/C=C/CCCCCCCC1=NCC[NH+]1C.
What is the InChIKey of 1-methyl-2-[(E)-undec-8-enyl]-4,5-dihydro-1H-imidazol-1-ium?
The InChIKey is DROHQKNFHNEDDW-SNAWJCMRSA-O. The full InChI is InChI=1S/C15H28N2/c1-3-4-5-6-7-8-9-10-11-12-15-16-13-14-17(15)2/h4-5H,3,6-14H2,1-2H3/p+1/b5-4+.
What are the key properties of 1-methyl-2-[(E)-undec-8-enyl]-4,5-dihydro-1H-imidazol-1-ium?
1-methyl-2-[(E)-undec-8-enyl]-4,5-dihydro-1H-imidazol-1-ium has a molecular weight of 237.41 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(E)-undec-8-enyl]-4,5-dihydro-1H-imidazol-1-ium is sourced from PubChem (CID 59944074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).