4-butyl-9,10-diethyl-14-fluoro-9-[3-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]prop-1-enyl]-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

C45H51FN2O+2 — CID 123300764

IUPAC4-butyl-9,10-diethyl-14-fluoro-9-[3-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]prop-1-enyl]-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
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(C=CC[n+]1ccccc1-c1cc(OC)ccc1C)(CC)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C45H51FN2O/c1-9-12-16-31-19-21-35-39-33(31)24-28-48-42(39)40-36(22-23-37(46)41(40)43(35,5)6)44(7,10-2)45(48,11-3)25-15-27-47-26-14-13-17-38(47)34-29-32(49-8)20-18-30(34)4/h13-15,17-26,28-29H,9-12,16,27H2,1-8H3/q+2
InChIKeyFGKKBZFEQKTMSW-UHFFFAOYSA-N
MW654.91 g/mol
LogP10.23
Rot. Bonds10

About 4-butyl-9,10-diethyl-14-fluoro-9-[3-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]prop-1-enyl]-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

4-butyl-9,10-diethyl-14-fluoro-9-[3-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]prop-1-enyl]-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 123300764) has the molecular formula C45H51FN2O+2 and a molecular weight of 654.91 g/mol. Its IUPAC name is 4-butyl-9,10-diethyl-14-fluoro-9-[3-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]prop-1-enyl]-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 Name4-butyl-9,10-diethyl-14-fluoro-9-[3-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]prop-1-enyl]-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 CID123300764
Molecular FormulaC45H51FN2O+2
Molecular Weight654.91 g/mol
Exact Mass654.40
IUPAC Name4-butyl-9,10-diethyl-14-fluoro-9-[3-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]prop-1-enyl]-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
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(C=CC[n+]1ccccc1-c1cc(OC)ccc1C)(CC)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C45H51FN2O/c1-9-12-16-31-19-21-35-39-33(31)24-28-48-42(39)40-36(22-23-37(46)41(40)43(35,5)6)44(7,10-2)45(48,11-3)25-15-27-47-26-14-13-17-38(47)34-29-32(49-8)20-18-30(34)4/h13-15,17-26,28-29H,9-12,16,27H2,1-8H3/q+2
InChIKeyFGKKBZFEQKTMSW-UHFFFAOYSA-N
XLogP10.23
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.91
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-butyl-9,10-diethyl-14-fluoro-9-[3-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]prop-1-enyl]-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 4-butyl-9,10-diethyl-14-fluoro-9-[3-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]prop-1-enyl]-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 4-butyl-9,10-diethyl-14-fluoro-9-[3-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]prop-1-enyl]-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 123300764) is 4-butyl-9,10-diethyl-14-fluoro-9-[3-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]prop-1-enyl]-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 4-butyl-9,10-diethyl-14-fluoro-9-[3-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]prop-1-enyl]-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 4-butyl-9,10-diethyl-14-fluoro-9-[3-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]prop-1-enyl]-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 CCCCc1ccc2c3c4[n+](ccc13)C(C=CC[n+]1ccccc1-c1cc(OC)ccc1C)(CC)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 4-butyl-9,10-diethyl-14-fluoro-9-[3-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]prop-1-enyl]-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 FGKKBZFEQKTMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51FN2O/c1-9-12-16-31-19-21-35-39-33(31)24-28-48-42(39)40-36(22-23-37(46)41(40)43(35,5)6)44(7,10-2)45(48,11-3)25-15-27-47-26-14-13-17-38(47)34-29-32(49-8)20-18-30(34)4/h13-15,17-26,28-29H,9-12,16,27H2,1-8H3/q+2.
What are the key properties of 4-butyl-9,10-diethyl-14-fluoro-9-[3-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]prop-1-enyl]-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?
4-butyl-9,10-diethyl-14-fluoro-9-[3-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]prop-1-enyl]-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 654.91 g/mol, XLogP of 10.23, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-9,10-diethyl-14-fluoro-9-[3-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]prop-1-enyl]-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 123300764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).