3-butyl-10-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene

C44H49FN2+2 — CID 123896077

About 3-butyl-10-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene

3-butyl-10-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene (PubChem CID 123896077) has the molecular formula C44H49FN2+2 and a molecular weight of 624.89 g/mol. Its IUPAC name is 3-butyl-10-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene.

Molecular Properties

• Compound Name: 3-butyl-10-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene
• PubChem CID: 123896077
• Molecular Formula: C44H49FN2+2
• Molecular Weight: 624.89 g/mol
• Exact Mass: 624.39
• IUPAC Name: 3-butyl-10-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene
• SMILES: CCCCc1cc2c3c4[n+](ccc3c1)C=C(C[n+]1ccc(C)cc1-c1cc(C)ccc1C)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C
• InChI: InChI=1S/C44H49FN2/c1-9-12-13-31-24-32-19-21-47-27-33(26-46-20-18-29(5)23-38(46)34-22-28(4)14-15-30(34)6)44(10-2,11-3)35-16-17-37(45)41-40(35)42(47)39(32)36(25-31)43(41,7)8/h14-25,27H,9-13,26H2,1-8H3/q+2
• InChIKey: LZUIRZBELAYSDR-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 7.76 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.89
LogP ≤ 5	10.41
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 3-butyl-10-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene?

The IUPAC name of 3-butyl-10-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene (CID 123896077) is 3-butyl-10-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene.

What is the SMILES notation for 3-butyl-10-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene?

The canonical SMILES for 3-butyl-10-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene is CCCCc1cc2c3c4[n+](ccc3c1)C=C(C[n+]1ccc(C)cc1-c1cc(C)ccc1C)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C.

What is the InChIKey of 3-butyl-10-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene?

The InChIKey is LZUIRZBELAYSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49FN2/c1-9-12-13-31-24-32-19-21-47-27-33(26-46-20-18-29(5)23-38(46)34-22-28(4)14-15-30(34)6)44(10-2,11-3)35-16-17-37(45)41-40(35)42(47)39(32)36(25-31)43(41,7)8/h14-25,27H,9-13,26H2,1-8H3/q+2.

What are the key properties of 3-butyl-10-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene?

3-butyl-10-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene has a molecular weight of 624.89 g/mol, XLogP of 10.41, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-10-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene is sourced from PubChem (CID 123896077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).