5,7-dimethyl-4-[(3-methylimidazol-3-ium-1-yl)methyl]chromen-2-one chloride

C16H17ClN2O2 — CID 127027355

IUPAC5,7-dimethyl-4-[(3-methylimidazol-3-ium-1-yl)methyl]chromen-2-one chloride
SMILESCc1cc(C)c2c(Cn3cc[n+](C)c3)cc(=O)oc2c1.[Cl-]
InChIInChI=1S/C16H17N2O2.ClH/c1-11-6-12(2)16-13(8-15(19)20-14(16)7-11)9-18-5-4-17(3)10-18;/h4-8,10H,9H2,1-3H3;1H/q+1;/p-1
InChIKeyUOJCLMIZPZIYAM-UHFFFAOYSA-M
MW304.78 g/mol
LogP-0.91
Rot. Bonds2

About 5,7-dimethyl-4-[(3-methylimidazol-3-ium-1-yl)methyl]chromen-2-one chloride

5,7-dimethyl-4-[(3-methylimidazol-3-ium-1-yl)methyl]chromen-2-one chloride (PubChem CID 127027355) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 5,7-dimethyl-4-[(3-methylimidazol-3-ium-1-yl)methyl]chromen-2-one chloride.

Molecular Properties

Compound Name5,7-dimethyl-4-[(3-methylimidazol-3-ium-1-yl)methyl]chromen-2-one chloride
PubChem CID127027355
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name5,7-dimethyl-4-[(3-methylimidazol-3-ium-1-yl)methyl]chromen-2-one chloride
SMILESCc1cc(C)c2c(Cn3cc[n+](C)c3)cc(=O)oc2c1.[Cl-]
InChIInChI=1S/C16H17N2O2.ClH/c1-11-6-12(2)16-13(8-15(19)20-14(16)7-11)9-18-5-4-17(3)10-18;/h4-8,10H,9H2,1-3H3;1H/q+1;/p-1
InChIKeyUOJCLMIZPZIYAM-UHFFFAOYSA-M
XLogP-0.91
TPSA39.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 5-0.91
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 5,7-dimethyl-4-[(3-methylimidazol-3-ium-1-yl)methyl]chromen-2-one chloride?
The IUPAC name of 5,7-dimethyl-4-[(3-methylimidazol-3-ium-1-yl)methyl]chromen-2-one chloride (CID 127027355) is 5,7-dimethyl-4-[(3-methylimidazol-3-ium-1-yl)methyl]chromen-2-one chloride.
What is the SMILES notation for 5,7-dimethyl-4-[(3-methylimidazol-3-ium-1-yl)methyl]chromen-2-one chloride?
The canonical SMILES for 5,7-dimethyl-4-[(3-methylimidazol-3-ium-1-yl)methyl]chromen-2-one chloride is Cc1cc(C)c2c(Cn3cc[n+](C)c3)cc(=O)oc2c1.[Cl-].
What is the InChIKey of 5,7-dimethyl-4-[(3-methylimidazol-3-ium-1-yl)methyl]chromen-2-one chloride?
The InChIKey is UOJCLMIZPZIYAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17N2O2.ClH/c1-11-6-12(2)16-13(8-15(19)20-14(16)7-11)9-18-5-4-17(3)10-18;/h4-8,10H,9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 5,7-dimethyl-4-[(3-methylimidazol-3-ium-1-yl)methyl]chromen-2-one chloride?
5,7-dimethyl-4-[(3-methylimidazol-3-ium-1-yl)methyl]chromen-2-one chloride has a molecular weight of 304.78 g/mol, XLogP of -0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-4-[(3-methylimidazol-3-ium-1-yl)methyl]chromen-2-one chloride is sourced from PubChem (CID 127027355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).