14-butyl-7-[2-(1,3-dimethyl-4-methylidene-3H-pyridin-1-ium-2-yl)-3,4-dimethylphenyl]-6,8-diethyl-2-fluoro-7,20,20-trimethyl-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene

C46H53FN2+2 — CID 123473331

About 14-butyl-7-[2-(1,3-dimethyl-4-methylidene-3H-pyridin-1-ium-2-yl)-3,4-dimethylphenyl]-6,8-diethyl-2-fluoro-7,20,20-trimethyl-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene

14-butyl-7-[2-(1,3-dimethyl-4-methylidene-3H-pyridin-1-ium-2-yl)-3,4-dimethylphenyl]-6,8-diethyl-2-fluoro-7,20,20-trimethyl-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene (PubChem CID 123473331) has the molecular formula C46H53FN2+2 and a molecular weight of 652.94 g/mol. Its IUPAC name is 14-butyl-7-[2-(1,3-dimethyl-4-methylidene-3H-pyridin-1-ium-2-yl)-3,4-dimethylphenyl]-6,8-diethyl-2-fluoro-7,20,20-trimethyl-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene.

Molecular Properties

• Compound Name: 14-butyl-7-[2-(1,3-dimethyl-4-methylidene-3H-pyridin-1-ium-2-yl)-3,4-dimethylphenyl]-6,8-diethyl-2-fluoro-7,20,20-trimethyl-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene
• PubChem CID: 123473331
• Molecular Formula: C46H53FN2+2
• Molecular Weight: 652.94 g/mol
• Exact Mass: 652.42
• IUPAC Name: 14-butyl-7-[2-(1,3-dimethyl-4-methylidene-3H-pyridin-1-ium-2-yl)-3,4-dimethylphenyl]-6,8-diethyl-2-fluoro-7,20,20-trimethyl-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene
• SMILES: C=C1C=C[N+](C)=C(c2c(C3(C)C4(CC)c5ccc(F)c6c5-c5c7c(cc(CCCC)cc7cc[n+]5C34CC)C6(C)C)ccc(C)c2C)C1C
• InChI: InChI=1S/C46H53FN2/c1-12-15-16-31-25-32-22-24-49-42-38(32)35(26-31)43(8,9)40-36(47)20-19-34(39(40)42)45(13-2)44(10,46(45,49)14-3)33-18-17-27(4)29(6)37(33)41-30(7)28(5)21-23-48(41)11/h17-26,30H,5,12-16H2,1-4,6-11H3/q+2
• InChIKey: SYKGNOCMRJVARC-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 6.89 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.94
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-butyl-7-[2-(1,3-dimethyl-4-methylidene-3H-pyridin-1-ium-2-yl)-3,4-dimethylphenyl]-6,8-diethyl-2-fluoro-7,20,20-trimethyl-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene?

The IUPAC name of 14-butyl-7-[2-(1,3-dimethyl-4-methylidene-3H-pyridin-1-ium-2-yl)-3,4-dimethylphenyl]-6,8-diethyl-2-fluoro-7,20,20-trimethyl-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene (CID 123473331) is 14-butyl-7-[2-(1,3-dimethyl-4-methylidene-3H-pyridin-1-ium-2-yl)-3,4-dimethylphenyl]-6,8-diethyl-2-fluoro-7,20,20-trimethyl-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene.

What is the SMILES notation for 14-butyl-7-[2-(1,3-dimethyl-4-methylidene-3H-pyridin-1-ium-2-yl)-3,4-dimethylphenyl]-6,8-diethyl-2-fluoro-7,20,20-trimethyl-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene?

The canonical SMILES for 14-butyl-7-[2-(1,3-dimethyl-4-methylidene-3H-pyridin-1-ium-2-yl)-3,4-dimethylphenyl]-6,8-diethyl-2-fluoro-7,20,20-trimethyl-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene is C=C1C=C[N+](C)=C(c2c(C3(C)C4(CC)c5ccc(F)c6c5-c5c7c(cc(CCCC)cc7cc[n+]5C34CC)C6(C)C)ccc(C)c2C)C1C.

What is the InChIKey of 14-butyl-7-[2-(1,3-dimethyl-4-methylidene-3H-pyridin-1-ium-2-yl)-3,4-dimethylphenyl]-6,8-diethyl-2-fluoro-7,20,20-trimethyl-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene?

The InChIKey is SYKGNOCMRJVARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53FN2/c1-12-15-16-31-25-32-22-24-49-42-38(32)35(26-31)43(8,9)40-36(47)20-19-34(39(40)42)45(13-2)44(10,46(45,49)14-3)33-18-17-27(4)29(6)37(33)41-30(7)28(5)21-23-48(41)11/h17-26,30H,5,12-16H2,1-4,6-11H3/q+2.

What are the key properties of 14-butyl-7-[2-(1,3-dimethyl-4-methylidene-3H-pyridin-1-ium-2-yl)-3,4-dimethylphenyl]-6,8-diethyl-2-fluoro-7,20,20-trimethyl-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene?

14-butyl-7-[2-(1,3-dimethyl-4-methylidene-3H-pyridin-1-ium-2-yl)-3,4-dimethylphenyl]-6,8-diethyl-2-fluoro-7,20,20-trimethyl-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene has a molecular weight of 652.94 g/mol, XLogP of 10.42, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 14-butyl-7-[2-(1,3-dimethyl-4-methylidene-3H-pyridin-1-ium-2-yl)-3,4-dimethylphenyl]-6,8-diethyl-2-fluoro-7,20,20-trimethyl-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene is sourced from PubChem (CID 123473331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).