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

C41H49FN4+2 — CID 123331816

IUPAC10-[1-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]hexan-2-yl]-10-ethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
SMILESCCCCC(Cn1nc(C(C)(C)C)cc1-c1cccc[n+]1C)C1(CC)C[n+]2ccc3cccc4c3c2-c2c1ccc(F)c2C4(C)C
InChIInChI=1S/C41H49FN4/c1-9-11-16-28(25-46-33(24-34(43-46)39(3,4)5)32-18-12-13-22-44(32)8)41(10-2)26-45-23-21-27-15-14-17-29-35(27)38(45)36-30(41)19-20-31(42)37(36)40(29,6)7/h12-15,17-24,28H,9-11,16,25-26H2,1-8H3/q+2
InChIKeyHPTQJPKORMZJJV-UHFFFAOYSA-N
MW616.87 g/mol
LogP8.73
Rot. Bonds8

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

10-[1-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]hexan-2-yl]-10-ethyl-14-fluoro-19,19-dimethyl-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 123331816) has the molecular formula C41H49FN4+2 and a molecular weight of 616.87 g/mol. Its IUPAC name is 10-[1-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]hexan-2-yl]-10-ethyl-14-fluoro-19,19-dimethyl-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 Name10-[1-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]hexan-2-yl]-10-ethyl-14-fluoro-19,19-dimethyl-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 CID123331816
Molecular FormulaC41H49FN4+2
Molecular Weight616.87 g/mol
Exact Mass616.39
IUPAC Name10-[1-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]hexan-2-yl]-10-ethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
SMILESCCCCC(Cn1nc(C(C)(C)C)cc1-c1cccc[n+]1C)C1(CC)C[n+]2ccc3cccc4c3c2-c2c1ccc(F)c2C4(C)C
InChIInChI=1S/C41H49FN4/c1-9-11-16-28(25-46-33(24-34(43-46)39(3,4)5)32-18-12-13-22-44(32)8)41(10-2)26-45-23-21-27-15-14-17-29-35(27)38(45)36-30(41)19-20-31(42)37(36)40(29,6)7/h12-15,17-24,28H,9-11,16,25-26H2,1-8H3/q+2
InChIKeyHPTQJPKORMZJJV-UHFFFAOYSA-N
XLogP8.73
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.87
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-[1-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]hexan-2-yl]-10-ethyl-14-fluoro-19,19-dimethyl-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
16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
CID 15195253
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 10-[1-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]hexan-2-yl]-10-ethyl-14-fluoro-19,19-dimethyl-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 10-[1-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]hexan-2-yl]-10-ethyl-14-fluoro-19,19-dimethyl-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 123331816) is 10-[1-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]hexan-2-yl]-10-ethyl-14-fluoro-19,19-dimethyl-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 10-[1-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]hexan-2-yl]-10-ethyl-14-fluoro-19,19-dimethyl-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 10-[1-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]hexan-2-yl]-10-ethyl-14-fluoro-19,19-dimethyl-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 CCCCC(Cn1nc(C(C)(C)C)cc1-c1cccc[n+]1C)C1(CC)C[n+]2ccc3cccc4c3c2-c2c1ccc(F)c2C4(C)C.
What is the InChIKey of 10-[1-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]hexan-2-yl]-10-ethyl-14-fluoro-19,19-dimethyl-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 HPTQJPKORMZJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49FN4/c1-9-11-16-28(25-46-33(24-34(43-46)39(3,4)5)32-18-12-13-22-44(32)8)41(10-2)26-45-23-21-27-15-14-17-29-35(27)38(45)36-30(41)19-20-31(42)37(36)40(29,6)7/h12-15,17-24,28H,9-11,16,25-26H2,1-8H3/q+2.
What are the key properties of 10-[1-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]hexan-2-yl]-10-ethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
10-[1-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]hexan-2-yl]-10-ethyl-14-fluoro-19,19-dimethyl-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 616.87 g/mol, XLogP of 8.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[1-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]hexan-2-yl]-10-ethyl-14-fluoro-19,19-dimethyl-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 123331816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).