methyl 1-(7,9-difluoro-3-methylidene-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-4-yl)pyridin-1-ium-2-carboxylate

C22H16F2N2O2+2 — CID 174303318

IUPACmethyl 1-(7,9-difluoro-3-methylidene-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-4-yl)pyridin-1-ium-2-carboxylate
SMILESC=C1C2[n+]3ccccc3-c3c(F)cc(F)cc3C12[n+]1ccccc1C(=O)OC
InChIInChI=1S/C22H16F2N2O2/c1-13-20-22(13,26-10-6-4-8-18(26)21(27)28-2)15-11-14(23)12-16(24)19(15)17-7-3-5-9-25(17)20/h3-12,20H,1H2,2H3/q+2
InChIKeyVWXLDYVHGGSODA-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.86
Rot. Bonds2

About methyl 1-(7,9-difluoro-3-methylidene-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-4-yl)pyridin-1-ium-2-carboxylate

methyl 1-(7,9-difluoro-3-methylidene-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-4-yl)pyridin-1-ium-2-carboxylate (PubChem CID 174303318) has the molecular formula C22H16F2N2O2+2 and a molecular weight of 378.38 g/mol. Its IUPAC name is methyl 1-(7,9-difluoro-3-methylidene-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-4-yl)pyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(7,9-difluoro-3-methylidene-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-4-yl)pyridin-1-ium-2-carboxylate
PubChem CID174303318
Molecular FormulaC22H16F2N2O2+2
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Namemethyl 1-(7,9-difluoro-3-methylidene-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-4-yl)pyridin-1-ium-2-carboxylate
SMILESC=C1C2[n+]3ccccc3-c3c(F)cc(F)cc3C12[n+]1ccccc1C(=O)OC
InChIInChI=1S/C22H16F2N2O2/c1-13-20-22(13,26-10-6-4-8-18(26)21(27)28-2)15-11-14(23)12-16(24)19(15)17-7-3-5-9-25(17)20/h3-12,20H,1H2,2H3/q+2
InChIKeyVWXLDYVHGGSODA-UHFFFAOYSA-N
XLogP2.86
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 1-(7,9-difluoro-3-methylidene-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-4-yl)pyridin-1-ium-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(7,9-difluoro-3-methylidene-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-4-yl)pyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 1-(7,9-difluoro-3-methylidene-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-4-yl)pyridin-1-ium-2-carboxylate (CID 174303318) is methyl 1-(7,9-difluoro-3-methylidene-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-4-yl)pyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 1-(7,9-difluoro-3-methylidene-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-4-yl)pyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 1-(7,9-difluoro-3-methylidene-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-4-yl)pyridin-1-ium-2-carboxylate is C=C1C2[n+]3ccccc3-c3c(F)cc(F)cc3C12[n+]1ccccc1C(=O)OC.
What is the InChIKey of methyl 1-(7,9-difluoro-3-methylidene-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-4-yl)pyridin-1-ium-2-carboxylate?
The InChIKey is VWXLDYVHGGSODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O2/c1-13-20-22(13,26-10-6-4-8-18(26)21(27)28-2)15-11-14(23)12-16(24)19(15)17-7-3-5-9-25(17)20/h3-12,20H,1H2,2H3/q+2.
What are the key properties of methyl 1-(7,9-difluoro-3-methylidene-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-4-yl)pyridin-1-ium-2-carboxylate?
methyl 1-(7,9-difluoro-3-methylidene-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-4-yl)pyridin-1-ium-2-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(7,9-difluoro-3-methylidene-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-4-yl)pyridin-1-ium-2-carboxylate is sourced from PubChem (CID 174303318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).