1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium

C25H18NO+ — CID 148768297

IUPAC1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium
SMILESCc1cc2c3ccccc3c3cccc4oc(c1-c1cccc[n+]1C)c2c43
InChIInChI=1S/C25H18NO/c1-15-14-19-17-9-4-3-8-16(17)18-10-7-12-21-23(18)24(19)25(27-21)22(15)20-11-5-6-13-26(20)2/h3-14H,1-2H3/q+1
InChIKeyLFFHOWXYFCALKG-UHFFFAOYSA-N
MW348.43 g/mol
LogP6.13
Rot. Bonds1

About 1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium

1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium (PubChem CID 148768297) has the molecular formula C25H18NO+ and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium
PubChem CID148768297
Molecular FormulaC25H18NO+
Molecular Weight348.43 g/mol
Exact Mass348.14
IUPAC Name1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium
SMILESCc1cc2c3ccccc3c3cccc4oc(c1-c1cccc[n+]1C)c2c43
InChIInChI=1S/C25H18NO/c1-15-14-19-17-9-4-3-8-16(17)18-10-7-12-21-23(18)24(19)25(27-21)22(15)20-11-5-6-13-26(20)2/h3-14H,1-2H3/q+1
InChIKeyLFFHOWXYFCALKG-UHFFFAOYSA-N
XLogP6.13
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.43
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 140827689
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CID 153418131
2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615520
2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170250647
3,6-dimethyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616188
2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615995
5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
CID 153464737
2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077209
2-(1-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615213
8-fluoro-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616187
2,6-dimethyl-1-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 154616082
2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
CID 166043460

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium (CID 148768297) is 1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium is Cc1cc2c3ccccc3c3cccc4oc(c1-c1cccc[n+]1C)c2c43.
What is the InChIKey of 1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium?
The InChIKey is LFFHOWXYFCALKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18NO/c1-15-14-19-17-9-4-3-8-16(17)18-10-7-12-21-23(18)24(19)25(27-21)22(15)20-11-5-6-13-26(20)2/h3-14H,1-2H3/q+1.
What are the key properties of 1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium?
1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium has a molecular weight of 348.43 g/mol, XLogP of 6.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium is sourced from PubChem (CID 148768297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).