3-butyl-10-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene

C42H49FN4+2 — CID 91016150

IUPAC3-butyl-10-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C=C([n+]1ccccc1-c1cc(C(C)(C)C)nn1C)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C42H49FN4/c1-10-13-16-27-23-28-20-22-46-26-35(47-21-15-14-17-32(47)33-25-34(40(4,5)6)44-45(33)9)42(11-2,12-3)29-18-19-31(43)38-37(29)39(46)36(28)30(24-27)41(38,7)8/h14-15,17-26H,10-13,16H2,1-9H3/q+2
InChIKeyPZEGGUWQCMFDIM-UHFFFAOYSA-N
MW628.88 g/mol
LogP9.43
Rot. Bonds7

About 3-butyl-10-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene

3-butyl-10-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene (PubChem CID 91016150) has the molecular formula C42H49FN4+2 and a molecular weight of 628.88 g/mol. Its IUPAC name is 3-butyl-10-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene.

Molecular Properties

Compound Name3-butyl-10-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene
PubChem CID91016150
Molecular FormulaC42H49FN4+2
Molecular Weight628.88 g/mol
Exact Mass628.39
IUPAC Name3-butyl-10-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C=C([n+]1ccccc1-c1cc(C(C)(C)C)nn1C)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C42H49FN4/c1-10-13-16-27-23-28-20-22-46-26-35(47-21-15-14-17-32(47)33-25-34(40(4,5)6)44-45(33)9)42(11-2,12-3)29-18-19-31(43)38-37(29)39(46)36(28)30(24-27)41(38,7)8/h14-15,17-26H,10-13,16H2,1-9H3/q+2
InChIKeyPZEGGUWQCMFDIM-UHFFFAOYSA-N
XLogP9.43
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.88
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-butyl-10-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-10-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene?
The IUPAC name of 3-butyl-10-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene (CID 91016150) is 3-butyl-10-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene.
What is the SMILES notation for 3-butyl-10-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene?
The canonical SMILES for 3-butyl-10-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene is CCCCc1cc2c3c4[n+](ccc3c1)C=C([n+]1ccccc1-c1cc(C(C)(C)C)nn1C)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 3-butyl-10-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene?
The InChIKey is PZEGGUWQCMFDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49FN4/c1-10-13-16-27-23-28-20-22-46-26-35(47-21-15-14-17-32(47)33-25-34(40(4,5)6)44-45(33)9)42(11-2,12-3)29-18-19-31(43)38-37(29)39(46)36(28)30(24-27)41(38,7)8/h14-15,17-26H,10-13,16H2,1-9H3/q+2.
What are the key properties of 3-butyl-10-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene?
3-butyl-10-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene has a molecular weight of 628.88 g/mol, XLogP of 9.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-10-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene is sourced from PubChem (CID 91016150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).