4-[(3-butylimidazol-1-ium-1-yl)methyl]-5,7-dimethylchromen-2-one chloride

C19H23ClN2O2 — CID 127025482

IUPAC4-[(3-butylimidazol-1-ium-1-yl)methyl]-5,7-dimethylchromen-2-one chloride
SMILESCCCCn1cc[n+](Cc2cc(=O)oc3cc(C)cc(C)c23)c1.[Cl-]
InChIInChI=1S/C19H23N2O2.ClH/c1-4-5-6-20-7-8-21(13-20)12-16-11-18(22)23-17-10-14(2)9-15(3)19(16)17;/h7-11,13H,4-6,12H2,1-3H3;1H/q+1;/p-1
InChIKeyJTGWYKFGGKRRFX-UHFFFAOYSA-M
MW346.86 g/mol
LogP0.35
Rot. Bonds5

About 4-[(3-butylimidazol-1-ium-1-yl)methyl]-5,7-dimethylchromen-2-one chloride

4-[(3-butylimidazol-1-ium-1-yl)methyl]-5,7-dimethylchromen-2-one chloride (PubChem CID 127025482) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is 4-[(3-butylimidazol-1-ium-1-yl)methyl]-5,7-dimethylchromen-2-one chloride.

Molecular Properties

Compound Name4-[(3-butylimidazol-1-ium-1-yl)methyl]-5,7-dimethylchromen-2-one chloride
PubChem CID127025482
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Name4-[(3-butylimidazol-1-ium-1-yl)methyl]-5,7-dimethylchromen-2-one chloride
SMILESCCCCn1cc[n+](Cc2cc(=O)oc3cc(C)cc(C)c23)c1.[Cl-]
InChIInChI=1S/C19H23N2O2.ClH/c1-4-5-6-20-7-8-21(13-20)12-16-11-18(22)23-17-10-14(2)9-15(3)19(16)17;/h7-11,13H,4-6,12H2,1-3H3;1H/q+1;/p-1
InChIKeyJTGWYKFGGKRRFX-UHFFFAOYSA-M
XLogP0.35
TPSA39.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-butylimidazol-1-ium-1-yl)methyl]-5,7-dimethylchromen-2-one chloride?
The IUPAC name of 4-[(3-butylimidazol-1-ium-1-yl)methyl]-5,7-dimethylchromen-2-one chloride (CID 127025482) is 4-[(3-butylimidazol-1-ium-1-yl)methyl]-5,7-dimethylchromen-2-one chloride.
What is the SMILES notation for 4-[(3-butylimidazol-1-ium-1-yl)methyl]-5,7-dimethylchromen-2-one chloride?
The canonical SMILES for 4-[(3-butylimidazol-1-ium-1-yl)methyl]-5,7-dimethylchromen-2-one chloride is CCCCn1cc[n+](Cc2cc(=O)oc3cc(C)cc(C)c23)c1.[Cl-].
What is the InChIKey of 4-[(3-butylimidazol-1-ium-1-yl)methyl]-5,7-dimethylchromen-2-one chloride?
The InChIKey is JTGWYKFGGKRRFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23N2O2.ClH/c1-4-5-6-20-7-8-21(13-20)12-16-11-18(22)23-17-10-14(2)9-15(3)19(16)17;/h7-11,13H,4-6,12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-[(3-butylimidazol-1-ium-1-yl)methyl]-5,7-dimethylchromen-2-one chloride?
4-[(3-butylimidazol-1-ium-1-yl)methyl]-5,7-dimethylchromen-2-one chloride has a molecular weight of 346.86 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butylimidazol-1-ium-1-yl)methyl]-5,7-dimethylchromen-2-one chloride is sourced from PubChem (CID 127025482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).