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

C26H24F2N2O2+2 — CID 123864105

IUPACmethyl 1-[(2,4-diethyl-7,9-difluoro-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-3-ylidene)methyl]pyridin-1-ium-2-carboxylate
SMILESCCC12C(=C[n+]3ccccc3C(=O)OC)C1(CC)[n+]1ccccc1-c1c(F)cc(F)cc12
InChIInChI=1S/C26H24F2N2O2/c1-4-25-18-14-17(27)15-19(28)23(18)20-10-7-9-13-30(20)26(25,5-2)22(25)16-29-12-8-6-11-21(29)24(31)32-3/h6-16H,4-5H2,1-3H3/q+2
InChIKeyOIOGWHNUAPPCEH-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.31
Rot. Bonds4

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

methyl 1-[(2,4-diethyl-7,9-difluoro-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-3-ylidene)methyl]pyridin-1-ium-2-carboxylate (PubChem CID 123864105) has the molecular formula C26H24F2N2O2+2 and a molecular weight of 434.49 g/mol. Its IUPAC name is methyl 1-[(2,4-diethyl-7,9-difluoro-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-3-ylidene)methyl]pyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,4-diethyl-7,9-difluoro-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-3-ylidene)methyl]pyridin-1-ium-2-carboxylate
PubChem CID123864105
Molecular FormulaC26H24F2N2O2+2
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Namemethyl 1-[(2,4-diethyl-7,9-difluoro-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-3-ylidene)methyl]pyridin-1-ium-2-carboxylate
SMILESCCC12C(=C[n+]3ccccc3C(=O)OC)C1(CC)[n+]1ccccc1-c1c(F)cc(F)cc12
InChIInChI=1S/C26H24F2N2O2/c1-4-25-18-14-17(27)15-19(28)23(18)20-10-7-9-13-30(20)26(25,5-2)22(25)16-29-12-8-6-11-21(29)24(31)32-3/h6-16H,4-5H2,1-3H3/q+2
InChIKeyOIOGWHNUAPPCEH-UHFFFAOYSA-N
XLogP4.31
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

Methyl 3-isoquinolinecarboxylate
CID 725374
methyl 4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate
CID 71923509
Ethyl 7-fluoroisoquinoline-1-carboxylate
CID 15370337
Methyl 12-(4-fluorophenyl)-4-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-5-carboxylate
CID 177854702
Cyanomethyl 5-[bis(3-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate
CID 21333349
Cyanomethyl 5-[diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate
CID 21333371
Cyanomethyl 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylate
CID 21333386
Methyl 7-fluoroisoquinoline-3-carboxylate
CID 22934669
(6,6-Difluoro-5-methylhex-5-enyl) isoquinoline-3-carboxylate
CID 23020296
Cyanomethyl 5-[bis(2-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate
CID 53728162
Cyanomethyl 5-[bis(4-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate
CID 53785166
Methyl 6-fluoroisoquinoline-3-carboxylate
CID 57947434

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,4-diethyl-7,9-difluoro-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-3-ylidene)methyl]pyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 1-[(2,4-diethyl-7,9-difluoro-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-3-ylidene)methyl]pyridin-1-ium-2-carboxylate (CID 123864105) is methyl 1-[(2,4-diethyl-7,9-difluoro-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-3-ylidene)methyl]pyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 1-[(2,4-diethyl-7,9-difluoro-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-3-ylidene)methyl]pyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 1-[(2,4-diethyl-7,9-difluoro-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-3-ylidene)methyl]pyridin-1-ium-2-carboxylate is CCC12C(=C[n+]3ccccc3C(=O)OC)C1(CC)[n+]1ccccc1-c1c(F)cc(F)cc12.
What is the InChIKey of methyl 1-[(2,4-diethyl-7,9-difluoro-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-3-ylidene)methyl]pyridin-1-ium-2-carboxylate?
The InChIKey is OIOGWHNUAPPCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O2/c1-4-25-18-14-17(27)15-19(28)23(18)20-10-7-9-13-30(20)26(25,5-2)22(25)16-29-12-8-6-11-21(29)24(31)32-3/h6-16H,4-5H2,1-3H3/q+2.
What are the key properties of methyl 1-[(2,4-diethyl-7,9-difluoro-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-3-ylidene)methyl]pyridin-1-ium-2-carboxylate?
methyl 1-[(2,4-diethyl-7,9-difluoro-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-3-ylidene)methyl]pyridin-1-ium-2-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,4-diethyl-7,9-difluoro-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-3-ylidene)methyl]pyridin-1-ium-2-carboxylate is sourced from PubChem (CID 123864105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).