4-butyl-9,9-diethyl-15-fluoro-11-[[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene

C43H49FN2O+2 — CID 123196570

IUPAC4-butyl-9,9-diethyl-15-fluoro-11-[[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)CC(Cc1ccc(OC)cc1-c1cccc[n+]1C)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C43H49FN2O/c1-8-11-14-28-17-20-35-38-33(28)22-24-46-41(38)39-32(19-21-36(44)40(39)42(35,4)5)30(27-43(46,9-2)10-3)25-29-16-18-31(47-7)26-34(29)37-15-12-13-23-45(37)6/h12-13,15-24,26,30H,8-11,14,25,27H2,1-7H3/q+2
InChIKeyJDFVBKCFZHWPJW-UHFFFAOYSA-N
MW628.88 g/mol
LogP9.66
Rot. Bonds9

About 4-butyl-9,9-diethyl-15-fluoro-11-[[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene

4-butyl-9,9-diethyl-15-fluoro-11-[[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene (PubChem CID 123196570) has the molecular formula C43H49FN2O+2 and a molecular weight of 628.88 g/mol. Its IUPAC name is 4-butyl-9,9-diethyl-15-fluoro-11-[[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene.

Molecular Properties

Compound Name4-butyl-9,9-diethyl-15-fluoro-11-[[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene
PubChem CID123196570
Molecular FormulaC43H49FN2O+2
Molecular Weight628.88 g/mol
Exact Mass628.38
IUPAC Name4-butyl-9,9-diethyl-15-fluoro-11-[[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)CC(Cc1ccc(OC)cc1-c1cccc[n+]1C)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C43H49FN2O/c1-8-11-14-28-17-20-35-38-33(28)22-24-46-41(38)39-32(19-21-36(44)40(39)42(35,4)5)30(27-43(46,9-2)10-3)25-29-16-18-31(47-7)26-34(29)37-15-12-13-23-45(37)6/h12-13,15-24,26,30H,8-11,14,25,27H2,1-7H3/q+2
InChIKeyJDFVBKCFZHWPJW-UHFFFAOYSA-N
XLogP9.66
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.88
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-butyl-9,9-diethyl-15-fluoro-11-[[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-9,9-diethyl-15-fluoro-11-[[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene?
The IUPAC name of 4-butyl-9,9-diethyl-15-fluoro-11-[[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene (CID 123196570) is 4-butyl-9,9-diethyl-15-fluoro-11-[[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene.
What is the SMILES notation for 4-butyl-9,9-diethyl-15-fluoro-11-[[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene?
The canonical SMILES for 4-butyl-9,9-diethyl-15-fluoro-11-[[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene is CCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)CC(Cc1ccc(OC)cc1-c1cccc[n+]1C)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 4-butyl-9,9-diethyl-15-fluoro-11-[[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene?
The InChIKey is JDFVBKCFZHWPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49FN2O/c1-8-11-14-28-17-20-35-38-33(28)22-24-46-41(38)39-32(19-21-36(44)40(39)42(35,4)5)30(27-43(46,9-2)10-3)25-29-16-18-31(47-7)26-34(29)37-15-12-13-23-45(37)6/h12-13,15-24,26,30H,8-11,14,25,27H2,1-7H3/q+2.
What are the key properties of 4-butyl-9,9-diethyl-15-fluoro-11-[[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene?
4-butyl-9,9-diethyl-15-fluoro-11-[[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene has a molecular weight of 628.88 g/mol, XLogP of 9.66, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-9,9-diethyl-15-fluoro-11-[[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene is sourced from PubChem (CID 123196570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).