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-1,3,5(18),6,8(17),11(16),12,14-octaene

C41H49FN4+2 — CID 91440642

IUPAC9-[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-1,3,5(18),6,8(17),11(16),12,14-octaene
SMILESCCC1(C)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]2C1(CC)CCCn1nc(C(C)(C)C)cc1-c1cccc[n+]1C)C3(C)C
InChIInChI=1S/C41H49FN4/c1-10-40(8)29-19-20-30(42)36-35(29)37-34-27(16-14-17-28(34)39(36,6)7)21-25-45(37)41(40,11-2)22-15-24-46-32(26-33(43-46)38(3,4)5)31-18-12-13-23-44(31)9/h12-14,16-21,23,25-26H,10-11,15,22,24H2,1-9H3/q+2
InChIKeyOKTJBXPTIMUZNH-UHFFFAOYSA-N
MW616.87 g/mol
LogP8.83
Rot. Bonds7

About 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-1,3,5(18),6,8(17),11(16),12,14-octaene

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-1,3,5(18),6,8(17),11(16),12,14-octaene (PubChem CID 91440642) has the molecular formula C41H49FN4+2 and a molecular weight of 616.87 g/mol. Its IUPAC name is 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-1,3,5(18),6,8(17),11(16),12,14-octaene.

Molecular Properties

Compound Name9-[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-1,3,5(18),6,8(17),11(16),12,14-octaene
PubChem CID91440642
Molecular FormulaC41H49FN4+2
Molecular Weight616.87 g/mol
Exact Mass616.39
IUPAC Name9-[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-1,3,5(18),6,8(17),11(16),12,14-octaene
SMILESCCC1(C)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]2C1(CC)CCCn1nc(C(C)(C)C)cc1-c1cccc[n+]1C)C3(C)C
InChIInChI=1S/C41H49FN4/c1-10-40(8)29-19-20-30(42)36-35(29)37-34-27(16-14-17-28(34)39(36,6)7)21-25-45(37)41(40,11-2)22-15-24-46-32(26-33(43-46)38(3,4)5)31-18-12-13-23-44(31)9/h12-14,16-21,23,25-26H,10-11,15,22,24H2,1-9H3/q+2
InChIKeyOKTJBXPTIMUZNH-UHFFFAOYSA-N
XLogP8.83
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.87
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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-1,3,5(18),6,8(17),11(16),12,14-octaene with MolForge

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Related Compounds

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7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-fluorophenyl)-4-pyridinyl]quinolin-4-amine
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7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-fluorophenyl)-4-pyridinyl]quinolin-4-amine
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Frequently Asked Questions

What is the IUPAC name of 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-1,3,5(18),6,8(17),11(16),12,14-octaene?
The IUPAC name of 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-1,3,5(18),6,8(17),11(16),12,14-octaene (CID 91440642) is 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-1,3,5(18),6,8(17),11(16),12,14-octaene.
What is the SMILES notation for 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-1,3,5(18),6,8(17),11(16),12,14-octaene?
The canonical SMILES for 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-1,3,5(18),6,8(17),11(16),12,14-octaene is CCC1(C)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]2C1(CC)CCCn1nc(C(C)(C)C)cc1-c1cccc[n+]1C)C3(C)C.
What is the InChIKey of 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-1,3,5(18),6,8(17),11(16),12,14-octaene?
The InChIKey is OKTJBXPTIMUZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49FN4/c1-10-40(8)29-19-20-30(42)36-35(29)37-34-27(16-14-17-28(34)39(36,6)7)21-25-45(37)41(40,11-2)22-15-24-46-32(26-33(43-46)38(3,4)5)31-18-12-13-23-44(31)9/h12-14,16-21,23,25-26H,10-11,15,22,24H2,1-9H3/q+2.
What are the key properties of 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-1,3,5(18),6,8(17),11(16),12,14-octaene?
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-1,3,5(18),6,8(17),11(16),12,14-octaene has a molecular weight of 616.87 g/mol, XLogP of 8.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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-1,3,5(18),6,8(17),11(16),12,14-octaene is sourced from PubChem (CID 91440642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).