4-butyl-9,10-diethyl-14-fluoro-9-[2-(3-methoxy-1,3-diphenylprop-2-enoxy)ethyl]-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

C47H53FNO2+ — CID 123223162

IUPAC4-butyl-9,10-diethyl-14-fluoro-9-[2-(3-methoxy-1,3-diphenylprop-2-enoxy)ethyl]-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(CC)(CCOC(C=C(OC)c1ccccc1)c1ccccc1)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C47H53FNO2/c1-8-11-18-32-23-24-36-41-35(32)27-29-49-44(41)42-37(25-26-38(48)43(42)45(36,4)5)46(6,9-2)47(49,10-3)28-30-51-40(34-21-16-13-17-22-34)31-39(50-7)33-19-14-12-15-20-33/h12-17,19-27,29,31,40H,8-11,18,28,30H2,1-7H3/q+1
InChIKeyHNMUYNJYYLBCMM-UHFFFAOYSA-N
MW682.94 g/mol
LogP11.54
Rot. Bonds13

About 4-butyl-9,10-diethyl-14-fluoro-9-[2-(3-methoxy-1,3-diphenylprop-2-enoxy)ethyl]-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-[2-(3-methoxy-1,3-diphenylprop-2-enoxy)ethyl]-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 123223162) has the molecular formula C47H53FNO2+ and a molecular weight of 682.94 g/mol. Its IUPAC name is 4-butyl-9,10-diethyl-14-fluoro-9-[2-(3-methoxy-1,3-diphenylprop-2-enoxy)ethyl]-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-[2-(3-methoxy-1,3-diphenylprop-2-enoxy)ethyl]-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 CID123223162
Molecular FormulaC47H53FNO2+
Molecular Weight682.94 g/mol
Exact Mass682.41
IUPAC Name4-butyl-9,10-diethyl-14-fluoro-9-[2-(3-methoxy-1,3-diphenylprop-2-enoxy)ethyl]-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(CC)(CCOC(C=C(OC)c1ccccc1)c1ccccc1)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C47H53FNO2/c1-8-11-18-32-23-24-36-41-35(32)27-29-49-44(41)42-37(25-26-38(48)43(42)45(36,4)5)46(6,9-2)47(49,10-3)28-30-51-40(34-21-16-13-17-22-34)31-39(50-7)33-19-14-12-15-20-33/h12-17,19-27,29,31,40H,8-11,18,28,30H2,1-7H3/q+1
InChIKeyHNMUYNJYYLBCMM-UHFFFAOYSA-N
XLogP11.54
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.94
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-butyl-9,10-diethyl-14-fluoro-9-[2-(3-methoxy-1,3-diphenylprop-2-enoxy)ethyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-((Benzyloxy)methyl)-4'-(tert-butyl)-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908964
8-[[4-(2,4-Difluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-methylquinoline
CID 25167591
8-[[4-(4-Fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-methylquinoline
CID 25167593
8-[1-[[4-(4-Fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-6-(trifluoromethyl)quinoline
CID 25167724
8-[1-[[4-(4-Fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-6-methylquinoline
CID 25167860
8-[1-[[4-(4-Fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-5-(trifluoromethyl)quinoline
CID 25168130
8-[1-[[4-(4-Fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-7-methylquinoline
CID 25168131
6-Cyclopropyl-8-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]quinoline
CID 25168263
8-[1-[(1-Methyl-4-phenylpiperidin-4-yl)methoxy]ethyl]-6-(trifluoromethyl)quinoline
CID 25168531
8-[1-[[4-(2,4-Difluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-6-(trifluoromethyl)quinoline
CID 57548099
8-[1-[[4-(2,4-Difluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-6-methylquinoline
CID 57548116
Tert-butyl 4-(4-fluorophenyl)-4-((1-(5-(trifluoromethyl)quinolin-8-yl)ethoxy)methyl)piperidine-1-carboxylate
CID 57548141

Frequently Asked Questions

What is the IUPAC name of 4-butyl-9,10-diethyl-14-fluoro-9-[2-(3-methoxy-1,3-diphenylprop-2-enoxy)ethyl]-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-[2-(3-methoxy-1,3-diphenylprop-2-enoxy)ethyl]-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 123223162) is 4-butyl-9,10-diethyl-14-fluoro-9-[2-(3-methoxy-1,3-diphenylprop-2-enoxy)ethyl]-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-[2-(3-methoxy-1,3-diphenylprop-2-enoxy)ethyl]-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-[2-(3-methoxy-1,3-diphenylprop-2-enoxy)ethyl]-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(CC)(CCOC(C=C(OC)c1ccccc1)c1ccccc1)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 4-butyl-9,10-diethyl-14-fluoro-9-[2-(3-methoxy-1,3-diphenylprop-2-enoxy)ethyl]-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 HNMUYNJYYLBCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53FNO2/c1-8-11-18-32-23-24-36-41-35(32)27-29-49-44(41)42-37(25-26-38(48)43(42)45(36,4)5)46(6,9-2)47(49,10-3)28-30-51-40(34-21-16-13-17-22-34)31-39(50-7)33-19-14-12-15-20-33/h12-17,19-27,29,31,40H,8-11,18,28,30H2,1-7H3/q+1.
What are the key properties of 4-butyl-9,10-diethyl-14-fluoro-9-[2-(3-methoxy-1,3-diphenylprop-2-enoxy)ethyl]-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-[2-(3-methoxy-1,3-diphenylprop-2-enoxy)ethyl]-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 682.94 g/mol, XLogP of 11.54, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-9,10-diethyl-14-fluoro-9-[2-(3-methoxy-1,3-diphenylprop-2-enoxy)ethyl]-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 123223162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).