3-butyl-11-[[3-tert-butyl-5-(1-methyl-3,4-dihydropyridin-1-ium-2-yl)pyrazol-1-yl]methyl]-9,9-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),12(17),13,15-octaene

C43H55FN4+2 — CID 91304666

IUPAC3-butyl-11-[[3-tert-butyl-5-(1-methyl-3,4-dihydropyridin-1-ium-2-yl)pyrazol-1-yl]methyl]-9,9-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),12(17),13,15-octaene
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)CC(Cn1nc(C(C)(C)C)cc1C1=[N+](C)C=CCC1)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C43H55FN4/c1-10-13-16-28-23-29-20-22-47-40-37(29)32(24-28)42(7,8)39-33(44)19-18-31(38(39)40)30(26-43(47,11-2)12-3)27-48-35(25-36(45-48)41(4,5)6)34-17-14-15-21-46(34)9/h15,18-25,30H,10-14,16-17,26-27H2,1-9H3/q+2
InChIKeyQPSDCALORUBKLK-UHFFFAOYSA-N
MW646.94 g/mol
LogP9.85
Rot. Bonds8

About 3-butyl-11-[[3-tert-butyl-5-(1-methyl-3,4-dihydropyridin-1-ium-2-yl)pyrazol-1-yl]methyl]-9,9-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),12(17),13,15-octaene

3-butyl-11-[[3-tert-butyl-5-(1-methyl-3,4-dihydropyridin-1-ium-2-yl)pyrazol-1-yl]methyl]-9,9-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),12(17),13,15-octaene (PubChem CID 91304666) has the molecular formula C43H55FN4+2 and a molecular weight of 646.94 g/mol. Its IUPAC name is 3-butyl-11-[[3-tert-butyl-5-(1-methyl-3,4-dihydropyridin-1-ium-2-yl)pyrazol-1-yl]methyl]-9,9-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),12(17),13,15-octaene.

Molecular Properties

Compound Name3-butyl-11-[[3-tert-butyl-5-(1-methyl-3,4-dihydropyridin-1-ium-2-yl)pyrazol-1-yl]methyl]-9,9-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),12(17),13,15-octaene
PubChem CID91304666
Molecular FormulaC43H55FN4+2
Molecular Weight646.94 g/mol
Exact Mass646.44
IUPAC Name3-butyl-11-[[3-tert-butyl-5-(1-methyl-3,4-dihydropyridin-1-ium-2-yl)pyrazol-1-yl]methyl]-9,9-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),12(17),13,15-octaene
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)CC(Cn1nc(C(C)(C)C)cc1C1=[N+](C)C=CCC1)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C43H55FN4/c1-10-13-16-28-23-29-20-22-47-40-37(29)32(24-28)42(7,8)39-33(44)19-18-31(38(39)40)30(26-43(47,11-2)12-3)27-48-35(25-36(45-48)41(4,5)6)34-17-14-15-21-46(34)9/h15,18-25,30H,10-14,16-17,26-27H2,1-9H3/q+2
InChIKeyQPSDCALORUBKLK-UHFFFAOYSA-N
XLogP9.85
TPSA24.71 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.94
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-butyl-11-[[3-tert-butyl-5-(1-methyl-3,4-dihydropyridin-1-ium-2-yl)pyrazol-1-yl]methyl]-9,9-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),12(17),13,15-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US20250115583, Example 179
CID 168960804
21-(Trifluoromethyl)-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene
CID 138964456
21-Fluoro-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene
CID 138964462
2-(4-(tert-butyl)-4'-isopropyl-2'-(1H-pyrazol-1-yl)-[1,1'-biphenyl]-2-yl)-5-fluoropyridine
CID 155908888
2-(4,4'-di-tert-butyl-2'-(1H-pyrazol-1-yl)-[1,1'-biphenyl]-2-yl)-5-fluoropyridine
CID 155908895
3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-1H-pyrazolo[4,3-c]quinoline
CID 20852751
3-(3,4-dimethylphenyl)-8-fluoro-1-(4-fluorophenyl)-1H-pyrazolo[4,3-c]quinoline
CID 20852767
1,3-bis(3,4-dimethylphenyl)-8-fluoro-1H-pyrazolo[4,3-c]quinoline
CID 20852771
3-(3,4-dimethylphenyl)-8-fluoro-1-(4-methylphenyl)-1H-pyrazolo[4,3-c]quinoline
CID 20852772
1-(3,4-dimethylphenyl)-3-(4-ethylphenyl)-8-fluoro-1H-pyrazolo[4,3-c]quinoline
CID 20852806
1-(4-Fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-f]isoquinoline
CID 16734029
1-(4-Fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinoline
CID 16734030

Frequently Asked Questions

What is the IUPAC name of 3-butyl-11-[[3-tert-butyl-5-(1-methyl-3,4-dihydropyridin-1-ium-2-yl)pyrazol-1-yl]methyl]-9,9-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),12(17),13,15-octaene?
The IUPAC name of 3-butyl-11-[[3-tert-butyl-5-(1-methyl-3,4-dihydropyridin-1-ium-2-yl)pyrazol-1-yl]methyl]-9,9-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),12(17),13,15-octaene (CID 91304666) is 3-butyl-11-[[3-tert-butyl-5-(1-methyl-3,4-dihydropyridin-1-ium-2-yl)pyrazol-1-yl]methyl]-9,9-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),12(17),13,15-octaene.
What is the SMILES notation for 3-butyl-11-[[3-tert-butyl-5-(1-methyl-3,4-dihydropyridin-1-ium-2-yl)pyrazol-1-yl]methyl]-9,9-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),12(17),13,15-octaene?
The canonical SMILES for 3-butyl-11-[[3-tert-butyl-5-(1-methyl-3,4-dihydropyridin-1-ium-2-yl)pyrazol-1-yl]methyl]-9,9-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),12(17),13,15-octaene is CCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)CC(Cn1nc(C(C)(C)C)cc1C1=[N+](C)C=CCC1)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 3-butyl-11-[[3-tert-butyl-5-(1-methyl-3,4-dihydropyridin-1-ium-2-yl)pyrazol-1-yl]methyl]-9,9-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),12(17),13,15-octaene?
The InChIKey is QPSDCALORUBKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55FN4/c1-10-13-16-28-23-29-20-22-47-40-37(29)32(24-28)42(7,8)39-33(44)19-18-31(38(39)40)30(26-43(47,11-2)12-3)27-48-35(25-36(45-48)41(4,5)6)34-17-14-15-21-46(34)9/h15,18-25,30H,10-14,16-17,26-27H2,1-9H3/q+2.
What are the key properties of 3-butyl-11-[[3-tert-butyl-5-(1-methyl-3,4-dihydropyridin-1-ium-2-yl)pyrazol-1-yl]methyl]-9,9-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),12(17),13,15-octaene?
3-butyl-11-[[3-tert-butyl-5-(1-methyl-3,4-dihydropyridin-1-ium-2-yl)pyrazol-1-yl]methyl]-9,9-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),12(17),13,15-octaene has a molecular weight of 646.94 g/mol, XLogP of 9.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-11-[[3-tert-butyl-5-(1-methyl-3,4-dihydropyridin-1-ium-2-yl)pyrazol-1-yl]methyl]-9,9-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),12(17),13,15-octaene is sourced from PubChem (CID 91304666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).