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

C40H45FN4+2 — CID 123962906

IUPAC9-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
SMILESCCC1(C)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]2C1(C=C[n+]1ccccc1-c1cc(C(C)(C)C)nn1C)CC)C3(C)C
InChIInChI=1S/C40H45FN4/c1-10-39(8)28-18-19-29(41)35-34(28)36-33-26(15-14-16-27(33)38(35,6)7)20-23-45(36)40(39,11-2)21-24-44-22-13-12-17-30(44)31-25-32(37(3,4)5)42-43(31)9/h12-25H,10-11H2,1-9H3/q+2
InChIKeyOHZWFUVUESBHQC-UHFFFAOYSA-N
MW600.83 g/mol
LogP8.52
Rot. Bonds5

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

9-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene (PubChem CID 123962906) has the molecular formula C40H45FN4+2 and a molecular weight of 600.83 g/mol. Its IUPAC name is 9-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene.

Molecular Properties

Compound Name9-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
PubChem CID123962906
Molecular FormulaC40H45FN4+2
Molecular Weight600.83 g/mol
Exact Mass600.36
IUPAC Name9-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
SMILESCCC1(C)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]2C1(C=C[n+]1ccccc1-c1cc(C(C)(C)C)nn1C)CC)C3(C)C
InChIInChI=1S/C40H45FN4/c1-10-39(8)28-18-19-29(41)35-34(28)36-33-26(15-14-16-27(33)38(35,6)7)20-23-45(36)40(39,11-2)21-24-44-22-13-12-17-30(44)31-25-32(37(3,4)5)42-43(31)9/h12-25H,10-11H2,1-9H3/q+2
InChIKeyOHZWFUVUESBHQC-UHFFFAOYSA-N
XLogP8.52
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.83
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),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
4-(1-Benzyl-3-pyridin-2-yl-1H-pyrazol-4-yl)-quinoline
CID 10361281
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-2-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11561826
4-(3,3-Dimethyl-6-(4-pyridinyl)-2,3-dihydro-1H-indol-1-yl)-7-fluoro-3-methyl-2-(2-pyridinyl)quinoline
CID 50940108
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
N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine
CID 164612777

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
The IUPAC name of 9-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene (CID 123962906) is 9-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene.
What is the SMILES notation for 9-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
The canonical SMILES for 9-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene is CCC1(C)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]2C1(C=C[n+]1ccccc1-c1cc(C(C)(C)C)nn1C)CC)C3(C)C.
What is the InChIKey of 9-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
The InChIKey is OHZWFUVUESBHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45FN4/c1-10-39(8)28-18-19-29(41)35-34(28)36-33-26(15-14-16-27(33)38(35,6)7)20-23-45(36)40(39,11-2)21-24-44-22-13-12-17-30(44)31-25-32(37(3,4)5)42-43(31)9/h12-25H,10-11H2,1-9H3/q+2.
What are the key properties of 9-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
9-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene has a molecular weight of 600.83 g/mol, XLogP of 8.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene is sourced from PubChem (CID 123962906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).