1-[(4-methylphenyl)methyl]-2,3-dipropylimidazol-1-ium hydroxide

C17H26N2O — CID 156698049

IUPAC1-[(4-methylphenyl)methyl]-2,3-dipropylimidazol-1-ium hydroxide
SMILESCCCc1n(CCC)cc[n+]1Cc1ccc(C)cc1.[OH-]
InChIInChI=1S/C17H25N2.H2O/c1-4-6-17-18(11-5-2)12-13-19(17)14-16-9-7-15(3)8-10-16;/h7-10,12-13H,4-6,11,14H2,1-3H3;1H2/q+1;/p-1
InChIKeyYSJNUDDHDKUBLR-UHFFFAOYSA-M
MW274.41 g/mol
LogP3.32
Rot. Bonds6

About 1-[(4-methylphenyl)methyl]-2,3-dipropylimidazol-1-ium hydroxide

1-[(4-methylphenyl)methyl]-2,3-dipropylimidazol-1-ium hydroxide (PubChem CID 156698049) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-2,3-dipropylimidazol-1-ium hydroxide.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-2,3-dipropylimidazol-1-ium hydroxide
PubChem CID156698049
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-[(4-methylphenyl)methyl]-2,3-dipropylimidazol-1-ium hydroxide
SMILESCCCc1n(CCC)cc[n+]1Cc1ccc(C)cc1.[OH-]
InChIInChI=1S/C17H25N2.H2O/c1-4-6-17-18(11-5-2)12-13-19(17)14-16-9-7-15(3)8-10-16;/h7-10,12-13H,4-6,11,14H2,1-3H3;1H2/q+1;/p-1
InChIKeyYSJNUDDHDKUBLR-UHFFFAOYSA-M
XLogP3.32
TPSA38.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-2,3-dipropylimidazol-1-ium hydroxide?
The IUPAC name of 1-[(4-methylphenyl)methyl]-2,3-dipropylimidazol-1-ium hydroxide (CID 156698049) is 1-[(4-methylphenyl)methyl]-2,3-dipropylimidazol-1-ium hydroxide.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-2,3-dipropylimidazol-1-ium hydroxide?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-2,3-dipropylimidazol-1-ium hydroxide is CCCc1n(CCC)cc[n+]1Cc1ccc(C)cc1.[OH-].
What is the InChIKey of 1-[(4-methylphenyl)methyl]-2,3-dipropylimidazol-1-ium hydroxide?
The InChIKey is YSJNUDDHDKUBLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25N2.H2O/c1-4-6-17-18(11-5-2)12-13-19(17)14-16-9-7-15(3)8-10-16;/h7-10,12-13H,4-6,11,14H2,1-3H3;1H2/q+1;/p-1.
What are the key properties of 1-[(4-methylphenyl)methyl]-2,3-dipropylimidazol-1-ium hydroxide?
1-[(4-methylphenyl)methyl]-2,3-dipropylimidazol-1-ium hydroxide has a molecular weight of 274.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-2,3-dipropylimidazol-1-ium hydroxide is sourced from PubChem (CID 156698049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).