10-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,10-diethyl-14-fluoro-9,19,19-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

C40H47FN4+2 — CID 123989936

IUPAC10-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,10-diethyl-14-fluoro-9,19,19-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(CCn2nc(C(C)(C)C)cc2-c2cccc[n+]2C)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]2C1(C)CC)C3(C)C
InChIInChI=1S/C40H47FN4/c1-10-39(8)40(11-2,21-24-45-31(25-32(42-45)37(3,4)5)30-17-12-13-22-43(30)9)28-18-19-29(41)35-34(28)36-33-26(20-23-44(36)39)15-14-16-27(33)38(35,6)7/h12-20,22-23,25H,10-11,21,24H2,1-9H3/q+2
InChIKeyUVEUTFXRSKGGMD-UHFFFAOYSA-N
MW602.84 g/mol
LogP8.44
Rot. Bonds6

About 10-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,10-diethyl-14-fluoro-9,19,19-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

10-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,10-diethyl-14-fluoro-9,19,19-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 123989936) has the molecular formula C40H47FN4+2 and a molecular weight of 602.84 g/mol. Its IUPAC name is 10-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,10-diethyl-14-fluoro-9,19,19-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 Name10-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,10-diethyl-14-fluoro-9,19,19-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 CID123989936
Molecular FormulaC40H47FN4+2
Molecular Weight602.84 g/mol
Exact Mass602.38
IUPAC Name10-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,10-diethyl-14-fluoro-9,19,19-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(CCn2nc(C(C)(C)C)cc2-c2cccc[n+]2C)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]2C1(C)CC)C3(C)C
InChIInChI=1S/C40H47FN4/c1-10-39(8)40(11-2,21-24-45-31(25-32(42-45)37(3,4)5)30-17-12-13-22-43(30)9)28-18-19-29(41)35-34(28)36-33-26(20-23-44(36)39)15-14-16-27(33)38(35,6)7/h12-20,22-23,25H,10-11,21,24H2,1-9H3/q+2
InChIKeyUVEUTFXRSKGGMD-UHFFFAOYSA-N
XLogP8.44
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.84
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,10-diethyl-14-fluoro-9,19,19-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

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Related Compounds

7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine
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7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-methylphenyl)-4-pyridinyl]quinolin-4-amine
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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
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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 10-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,10-diethyl-14-fluoro-9,19,19-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 10-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,10-diethyl-14-fluoro-9,19,19-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 123989936) is 10-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,10-diethyl-14-fluoro-9,19,19-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 10-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,10-diethyl-14-fluoro-9,19,19-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 10-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,10-diethyl-14-fluoro-9,19,19-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(CCn2nc(C(C)(C)C)cc2-c2cccc[n+]2C)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]2C1(C)CC)C3(C)C.
What is the InChIKey of 10-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,10-diethyl-14-fluoro-9,19,19-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 UVEUTFXRSKGGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47FN4/c1-10-39(8)40(11-2,21-24-45-31(25-32(42-45)37(3,4)5)30-17-12-13-22-43(30)9)28-18-19-29(41)35-34(28)36-33-26(20-23-44(36)39)15-14-16-27(33)38(35,6)7/h12-20,22-23,25H,10-11,21,24H2,1-9H3/q+2.
What are the key properties of 10-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,10-diethyl-14-fluoro-9,19,19-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?
10-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,10-diethyl-14-fluoro-9,19,19-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 602.84 g/mol, XLogP of 8.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,10-diethyl-14-fluoro-9,19,19-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 123989936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).