1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium formate

C26H50N2O2 — CID 175798458

IUPAC1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium formate
SMILESCCCCC1=C(C)N=C(C(C)(CCC)CCCC)[N+]1(CCCC)CCCC.O=C[O-]
InChIInChI=1S/C25H49N2.CH2O2/c1-8-13-17-23-22(6)26-24(25(7,18-12-5)19-14-9-2)27(23,20-15-10-3)21-16-11-4;2-1-3/h8-21H2,1-7H3;1H,(H,2,3)/q+1;/p-1
InChIKeyVKCGTHUCKWCMIO-UHFFFAOYSA-M
MW422.70 g/mol
LogP6.60
Rot. Bonds15

About 1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium formate

1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium formate (PubChem CID 175798458) has the molecular formula C26H50N2O2 and a molecular weight of 422.70 g/mol. Its IUPAC name is 1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium formate.

Molecular Properties

Compound Name1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium formate
PubChem CID175798458
Molecular FormulaC26H50N2O2
Molecular Weight422.70 g/mol
Exact Mass422.39
IUPAC Name1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium formate
SMILESCCCCC1=C(C)N=C(C(C)(CCC)CCCC)[N+]1(CCCC)CCCC.O=C[O-]
InChIInChI=1S/C25H49N2.CH2O2/c1-8-13-17-23-22(6)26-24(25(7,18-12-5)19-14-9-2)27(23,20-15-10-3)21-16-11-4;2-1-3/h8-21H2,1-7H3;1H,(H,2,3)/q+1;/p-1
InChIKeyVKCGTHUCKWCMIO-UHFFFAOYSA-M
XLogP6.60
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium formate?
The IUPAC name of 1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium formate (CID 175798458) is 1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium formate.
What is the SMILES notation for 1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium formate?
The canonical SMILES for 1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium formate is CCCCC1=C(C)N=C(C(C)(CCC)CCCC)[N+]1(CCCC)CCCC.O=C[O-].
What is the InChIKey of 1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium formate?
The InChIKey is VKCGTHUCKWCMIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H49N2.CH2O2/c1-8-13-17-23-22(6)26-24(25(7,18-12-5)19-14-9-2)27(23,20-15-10-3)21-16-11-4;2-1-3/h8-21H2,1-7H3;1H,(H,2,3)/q+1;/p-1.
What are the key properties of 1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium formate?
1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium formate has a molecular weight of 422.70 g/mol, XLogP of 6.60, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5-tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium formate is sourced from PubChem (CID 175798458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).