1-butyl-3-methylimidazol-3-ium;2-[dodecanoyl(methyl)amino]acetate

C23H43N3O3 — CID 146446838

IUPAC1-butyl-3-methylimidazol-3-ium;2-[dodecanoyl(methyl)amino]acetate
SMILESCCCCCCCCCCCC(=O)N(C)CC(=O)[O-].CCCCn1cc[n+](C)c1
InChIInChI=1S/C15H29NO3.C8H15N2/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19;1-3-4-5-10-7-6-9(2)8-10/h3-13H2,1-2H3,(H,18,19);6-8H,3-5H2,1-2H3/q;+1/p-1
InChIKeySVVATMXQWYWMPZ-UHFFFAOYSA-M
MW409.62 g/mol
LogP3.23
Rot. Bonds15

About 1-butyl-3-methylimidazol-3-ium;2-[dodecanoyl(methyl)amino]acetate

1-butyl-3-methylimidazol-3-ium;2-[dodecanoyl(methyl)amino]acetate (PubChem CID 146446838) has the molecular formula C23H43N3O3 and a molecular weight of 409.62 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;2-[dodecanoyl(methyl)amino]acetate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;2-[dodecanoyl(methyl)amino]acetate
PubChem CID146446838
Molecular FormulaC23H43N3O3
Molecular Weight409.62 g/mol
Exact Mass409.33
IUPAC Name1-butyl-3-methylimidazol-3-ium;2-[dodecanoyl(methyl)amino]acetate
SMILESCCCCCCCCCCCC(=O)N(C)CC(=O)[O-].CCCCn1cc[n+](C)c1
InChIInChI=1S/C15H29NO3.C8H15N2/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19;1-3-4-5-10-7-6-9(2)8-10/h3-13H2,1-2H3,(H,18,19);6-8H,3-5H2,1-2H3/q;+1/p-1
InChIKeySVVATMXQWYWMPZ-UHFFFAOYSA-M
XLogP3.23
TPSA69.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(12-(1H-imidazol-1-yl)dodecanoyl)-L-leucine
CID 46937122
1H-Imidazole, 1-(1-oxooctyl)-
CID 545905
1-Imidazol-1-yldocosan-1-one
CID 4363809
1H-Imidazole, 1-(1-oxotetradecyl)-
CID 11108675
1-(1H-Imidazol-1-yl)-1-hexadecanone
CID 11833739
1-Decyl-3-methylimidazolium acetate
CID 87273454
1-Octyl-3-methylimidazolium acetate
CID 87435998
1-Dodecyl-3-methylimidazolium acetate
CID 87484788
1-Tetradecyl-3-methylimidazolium acetate
CID 129822473
N-cetyl-N'-carboxymethyl imidazolium bromide
CID 137331732
1H-Imidazole, 1-(1-oxooctadecyl)-
CID 549993
1H-Imidazole-1-octanoic acid, methyl ester
CID 557719

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;2-[dodecanoyl(methyl)amino]acetate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;2-[dodecanoyl(methyl)amino]acetate (CID 146446838) is 1-butyl-3-methylimidazol-3-ium;2-[dodecanoyl(methyl)amino]acetate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;2-[dodecanoyl(methyl)amino]acetate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;2-[dodecanoyl(methyl)amino]acetate is CCCCCCCCCCCC(=O)N(C)CC(=O)[O-].CCCCn1cc[n+](C)c1.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;2-[dodecanoyl(methyl)amino]acetate?
The InChIKey is SVVATMXQWYWMPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H29NO3.C8H15N2/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19;1-3-4-5-10-7-6-9(2)8-10/h3-13H2,1-2H3,(H,18,19);6-8H,3-5H2,1-2H3/q;+1/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;2-[dodecanoyl(methyl)amino]acetate?
1-butyl-3-methylimidazol-3-ium;2-[dodecanoyl(methyl)amino]acetate has a molecular weight of 409.62 g/mol, XLogP of 3.23, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;2-[dodecanoyl(methyl)amino]acetate is sourced from PubChem (CID 146446838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).