1-hexadecyl-1H-imidazol-1-ium;2-(trimethylazaniumyl)acetate

C24H48N3O2+ — CID 21328094

IUPAC1-hexadecyl-1H-imidazol-1-ium;2-(trimethylazaniumyl)acetate
SMILESCCCCCCCCCCCCCCCC[NH+]1C=CN=C1.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C19H36N2.C5H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-20-19-21;1-6(2,3)4-5(7)8/h16,18-19H,2-15,17H2,1H3;4H2,1-3H3/p+1
InChIKeyRUSFWUORMHFFNS-UHFFFAOYSA-O
MW410.67 g/mol
LogP3.31
Rot. Bonds17

About 1-hexadecyl-1H-imidazol-1-ium;2-(trimethylazaniumyl)acetate

1-hexadecyl-1H-imidazol-1-ium;2-(trimethylazaniumyl)acetate (PubChem CID 21328094) has the molecular formula C24H48N3O2+ and a molecular weight of 410.67 g/mol. Its IUPAC name is 1-hexadecyl-1H-imidazol-1-ium;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name1-hexadecyl-1H-imidazol-1-ium;2-(trimethylazaniumyl)acetate
PubChem CID21328094
Molecular FormulaC24H48N3O2+
Molecular Weight410.67 g/mol
Exact Mass410.37
IUPAC Name1-hexadecyl-1H-imidazol-1-ium;2-(trimethylazaniumyl)acetate
SMILESCCCCCCCCCCCCCCCC[NH+]1C=CN=C1.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C19H36N2.C5H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-20-19-21;1-6(2,3)4-5(7)8/h16,18-19H,2-15,17H2,1H3;4H2,1-3H3/p+1
InChIKeyRUSFWUORMHFFNS-UHFFFAOYSA-O
XLogP3.31
TPSA56.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.67
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

aluminum;1-butyl-1H-imidazol-1-ium;tetrachloride
CID 157102385
hexadecanoate;2-(trimethylazaniumyl)acetate
CID 22242455
butane;2-(trimethylazaniumyl)acetate
CID 129220851
2-[tri((113C)methyl)azaniumyl]acetate
CID 171379439
1-dodecyl-4,5-dihydroimidazole;2-(trimethylazaniumyl)acetate
CID 173231267
2-[2-(1H-imidazol-1-ium-1-yl)ethoxy]ethanol acetate
CID 90424477
azane;2-(trimethylazaniumyl)acetate
CID 19995695
sulfanium 2-(trimethylazaniumyl)acetate
CID 22046245
[(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate
CID 87353753
1-methyl-1H-imidazol-1-ium;(Z)-octadec-9-enoate
CID 118385699
propyl dodecanoate;2-(trimethylazaniumyl)acetate
CID 23093438
3-methyl-1-undecyl-1H-pyrrol-1-ium acetate
CID 171615989

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-1H-imidazol-1-ium;2-(trimethylazaniumyl)acetate?
The IUPAC name of 1-hexadecyl-1H-imidazol-1-ium;2-(trimethylazaniumyl)acetate (CID 21328094) is 1-hexadecyl-1H-imidazol-1-ium;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for 1-hexadecyl-1H-imidazol-1-ium;2-(trimethylazaniumyl)acetate?
The canonical SMILES for 1-hexadecyl-1H-imidazol-1-ium;2-(trimethylazaniumyl)acetate is CCCCCCCCCCCCCCCC[NH+]1C=CN=C1.C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 1-hexadecyl-1H-imidazol-1-ium;2-(trimethylazaniumyl)acetate?
The InChIKey is RUSFWUORMHFFNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H36N2.C5H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-20-19-21;1-6(2,3)4-5(7)8/h16,18-19H,2-15,17H2,1H3;4H2,1-3H3/p+1.
What are the key properties of 1-hexadecyl-1H-imidazol-1-ium;2-(trimethylazaniumyl)acetate?
1-hexadecyl-1H-imidazol-1-ium;2-(trimethylazaniumyl)acetate has a molecular weight of 410.67 g/mol, XLogP of 3.31, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-1H-imidazol-1-ium;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 21328094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).