12-methyl-6H-isochromeno[4,3-c]quinolin-12-ium

C17H14NO+ — CID 11316091

IUPAC12-methyl-6H-isochromeno[4,3-c]quinolin-12-ium
SMILESC[n+]1cc2c(c3ccccc31)OCc1ccccc1-2
InChIInChI=1S/C17H14NO/c1-18-10-15-13-7-3-2-6-12(13)11-19-17(15)14-8-4-5-9-16(14)18/h2-10H,11H2,1H3/q+1
InChIKeySUXBURJHGDEVFM-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.22
Rot. Bonds

About 12-methyl-6H-isochromeno[4,3-c]quinolin-12-ium

12-methyl-6H-isochromeno[4,3-c]quinolin-12-ium (PubChem CID 11316091) has the molecular formula C17H14NO+ and a molecular weight of 248.31 g/mol. Its IUPAC name is 12-methyl-6H-isochromeno[4,3-c]quinolin-12-ium.

Molecular Properties

Compound Name12-methyl-6H-isochromeno[4,3-c]quinolin-12-ium
PubChem CID11316091
Molecular FormulaC17H14NO+
Molecular Weight248.31 g/mol
Exact Mass248.11
IUPAC Name12-methyl-6H-isochromeno[4,3-c]quinolin-12-ium
SMILESC[n+]1cc2c(c3ccccc31)OCc1ccccc1-2
InChIInChI=1S/C17H14NO/c1-18-10-15-13-7-3-2-6-12(13)11-19-17(15)14-8-4-5-9-16(14)18/h2-10H,11H2,1H3/q+1
InChIKeySUXBURJHGDEVFM-UHFFFAOYSA-N
XLogP3.22
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 11211486
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CID 170972479
3H-2-benzofuran-1-one;ethane
CID 90991348
CID 138984815
CID 138984815
3-cyclohexa-1,2,5-trien-1-yl-1-methyl-4-phenylquinolin-1-ium
CID 3763376
sodium;3H-2-benzofuran-1-one;chloride
CID 174937502
4-(dimethylamino)-6H-benzo[c][1]benzoxepin-11-one
CID 139748941
1,2-dihydroxy-6H-naphtho[1,2-c]isochromene-12-carbonitrile
CID 68841482
2-methoxy-6H-benzo[c]chromene
CID 10798586
(11E)-11-ethylidene-6H-benzo[c][1]benzoxepine
CID 142906679
5-methylphenanthridin-5-ium-8,9-diol
CID 12831238

Frequently Asked Questions

What is the IUPAC name of 12-methyl-6H-isochromeno[4,3-c]quinolin-12-ium?
The IUPAC name of 12-methyl-6H-isochromeno[4,3-c]quinolin-12-ium (CID 11316091) is 12-methyl-6H-isochromeno[4,3-c]quinolin-12-ium.
What is the SMILES notation for 12-methyl-6H-isochromeno[4,3-c]quinolin-12-ium?
The canonical SMILES for 12-methyl-6H-isochromeno[4,3-c]quinolin-12-ium is C[n+]1cc2c(c3ccccc31)OCc1ccccc1-2.
What is the InChIKey of 12-methyl-6H-isochromeno[4,3-c]quinolin-12-ium?
The InChIKey is SUXBURJHGDEVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14NO/c1-18-10-15-13-7-3-2-6-12(13)11-19-17(15)14-8-4-5-9-16(14)18/h2-10H,11H2,1H3/q+1.
What are the key properties of 12-methyl-6H-isochromeno[4,3-c]quinolin-12-ium?
12-methyl-6H-isochromeno[4,3-c]quinolin-12-ium has a molecular weight of 248.31 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-6H-isochromeno[4,3-c]quinolin-12-ium is sourced from PubChem (CID 11316091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).