3-butyl-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(18),2,4,6,8(17),11(16),12,14-octaene

C44H53FN4+2 — CID 123203264

IUPAC3-butyl-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(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(C=C[n+]1ccccc1-c1cc(C(C)(C)C)nn1C)(CC)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C44H53FN4/c1-11-14-17-29-26-30-21-24-49-40-37(30)32(27-29)42(7,8)39-33(45)20-19-31(38(39)40)43(9,12-2)44(49,13-3)22-25-48-23-16-15-18-34(48)35-28-36(41(4,5)6)46-47(35)10/h15-16,18-28H,11-14,17H2,1-10H3/q+2
InChIKeyDACBSZFAWFXSPF-UHFFFAOYSA-N
MW656.93 g/mol
LogP9.86
Rot. Bonds8

About 3-butyl-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(18),2,4,6,8(17),11(16),12,14-octaene

3-butyl-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(18),2,4,6,8(17),11(16),12,14-octaene (PubChem CID 123203264) has the molecular formula C44H53FN4+2 and a molecular weight of 656.93 g/mol. Its IUPAC name is 3-butyl-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(18),2,4,6,8(17),11(16),12,14-octaene.

Molecular Properties

Compound Name3-butyl-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(18),2,4,6,8(17),11(16),12,14-octaene
PubChem CID123203264
Molecular FormulaC44H53FN4+2
Molecular Weight656.93 g/mol
Exact Mass656.42
IUPAC Name3-butyl-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(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(C=C[n+]1ccccc1-c1cc(C(C)(C)C)nn1C)(CC)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C44H53FN4/c1-11-14-17-29-26-30-21-24-49-40-37(30)32(27-29)42(7,8)39-33(45)20-19-31(38(39)40)43(9,12-2)44(49,13-3)22-25-48-23-16-15-18-34(48)35-28-36(41(4,5)6)46-47(35)10/h15-16,18-28H,11-14,17H2,1-10H3/q+2
InChIKeyDACBSZFAWFXSPF-UHFFFAOYSA-N
XLogP9.86
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.93
LogP ≤ 59.86
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-[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(18),2,4,6,8(17),11(16),12,14-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-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(18),2,4,6,8(17),11(16),12,14-octaene?
The IUPAC name of 3-butyl-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(18),2,4,6,8(17),11(16),12,14-octaene (CID 123203264) is 3-butyl-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(18),2,4,6,8(17),11(16),12,14-octaene.
What is the SMILES notation for 3-butyl-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(18),2,4,6,8(17),11(16),12,14-octaene?
The canonical SMILES for 3-butyl-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(18),2,4,6,8(17),11(16),12,14-octaene is CCCCc1cc2c3c4[n+](ccc3c1)C(C=C[n+]1ccccc1-c1cc(C(C)(C)C)nn1C)(CC)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 3-butyl-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(18),2,4,6,8(17),11(16),12,14-octaene?
The InChIKey is DACBSZFAWFXSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53FN4/c1-11-14-17-29-26-30-21-24-49-40-37(30)32(27-29)42(7,8)39-33(45)20-19-31(38(39)40)43(9,12-2)44(49,13-3)22-25-48-23-16-15-18-34(48)35-28-36(41(4,5)6)46-47(35)10/h15-16,18-28H,11-14,17H2,1-10H3/q+2.
What are the key properties of 3-butyl-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(18),2,4,6,8(17),11(16),12,14-octaene?
3-butyl-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(18),2,4,6,8(17),11(16),12,14-octaene has a molecular weight of 656.93 g/mol, XLogP of 9.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-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(18),2,4,6,8(17),11(16),12,14-octaene is sourced from PubChem (CID 123203264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).