3-butyl-9-[3-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene

C45H57FN4+2 — CID 123452880

IUPAC3-butyl-9-[3-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CCCn1nc(C(C)(C)C)cc1-c1cccc[n+]1C)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C45H57FN4/c1-11-14-18-30-27-31-22-26-49-41-38(31)33(28-30)43(7,8)40-34(46)21-20-32(39(40)41)44(9,12-2)45(49,13-3)23-17-25-50-36(29-37(47-50)42(4,5)6)35-19-15-16-24-48(35)10/h15-16,19-22,24,26-29H,11-14,17-18,23,25H2,1-10H3/q+2
InChIKeyGPANWCIQTTZKMV-UHFFFAOYSA-N
MW672.98 g/mol
LogP10.17
Rot. Bonds10

About 3-butyl-9-[3-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene

3-butyl-9-[3-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene (PubChem CID 123452880) has the molecular formula C45H57FN4+2 and a molecular weight of 672.98 g/mol. Its IUPAC name is 3-butyl-9-[3-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene.

Molecular Properties

Compound Name3-butyl-9-[3-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
PubChem CID123452880
Molecular FormulaC45H57FN4+2
Molecular Weight672.98 g/mol
Exact Mass672.46
IUPAC Name3-butyl-9-[3-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CCCn1nc(C(C)(C)C)cc1-c1cccc[n+]1C)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C45H57FN4/c1-11-14-18-30-27-31-22-26-49-41-38(31)33(28-30)43(7,8)40-34(46)21-20-32(39(40)41)44(9,12-2)45(49,13-3)23-17-25-50-36(29-37(47-50)42(4,5)6)35-19-15-16-24-48(35)10/h15-16,19-22,24,26-29H,11-14,17-18,23,25H2,1-10H3/q+2
InChIKeyGPANWCIQTTZKMV-UHFFFAOYSA-N
XLogP10.17
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.98
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-butyl-9-[3-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-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

7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine
CID 164610927
7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-methylphenyl)-4-pyridinyl]quinolin-4-amine
CID 164618451
7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-fluorophenyl)-4-pyridinyl]quinolin-4-amine
CID 164621330
7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-fluorophenyl)-4-pyridinyl]quinolin-4-amine
CID 164623515
7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-(2-phenyl-4-pyridinyl)quinolin-4-amine
CID 164628562
4-(3,3-Dimethyl-6-(4-pyridinyl)-2,3-dihydro-1H-indol-1-yl)-7-fluoro-3-methyl-2-(2-pyridinyl)quinoline
CID 50940108
Benzo(g)quinoline, 4,4'-(1,3-propanediyldi-4,1-piperazinediyl)bis-
CID 157284
Benzo(g)quinoline, 4,4'-(1,2-ethanediyldi-4,1-piperazinediyl)bis-
CID 3951536
4-(1-Ethyl-5-pyridazin-3-ylpyrazol-3-yl)isoquinoline
CID 137637650
8-(1-Ethyl-5-pyridazin-3-ylpyrazol-3-yl)isoquinoline
CID 137647007
1-(1-Ethyl-5-pyridazin-3-ylpyrazol-3-yl)isoquinoline
CID 137656030
6-(Difluoromethyl)-4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline
CID 155536704

Frequently Asked Questions

What is the IUPAC name of 3-butyl-9-[3-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
The IUPAC name of 3-butyl-9-[3-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene (CID 123452880) is 3-butyl-9-[3-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene.
What is the SMILES notation for 3-butyl-9-[3-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
The canonical SMILES for 3-butyl-9-[3-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene is CCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CCCn1nc(C(C)(C)C)cc1-c1cccc[n+]1C)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 3-butyl-9-[3-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
The InChIKey is GPANWCIQTTZKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57FN4/c1-11-14-18-30-27-31-22-26-49-41-38(31)33(28-30)43(7,8)40-34(46)21-20-32(39(40)41)44(9,12-2)45(49,13-3)23-17-25-50-36(29-37(47-50)42(4,5)6)35-19-15-16-24-48(35)10/h15-16,19-22,24,26-29H,11-14,17-18,23,25H2,1-10H3/q+2.
What are the key properties of 3-butyl-9-[3-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
3-butyl-9-[3-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene has a molecular weight of 672.98 g/mol, XLogP of 10.17, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-9-[3-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene is sourced from PubChem (CID 123452880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).