14,15-diethyl-15-(4-methoxypent-3-en-2-yloxy)-14-methyl-10-phenyl-18-(trifluoromethyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene

C37H38F3N2O2+ — CID 123955584

IUPAC14,15-diethyl-15-(4-methoxypent-3-en-2-yloxy)-14-methyl-10-phenyl-18-(trifluoromethyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene
SMILESCCC1(C)c2cc3c(cc2-c2ccc(C(F)(F)F)c[n+]2C1(CC)OC(C)C=C(C)OC)c1ccccc1n3-c1ccccc1
InChIInChI=1S/C37H38F3N2O2/c1-7-35(5)31-22-34-29(28-16-12-13-17-33(28)42(34)27-14-10-9-11-15-27)21-30(31)32-19-18-26(37(38,39)40)23-41(32)36(35,8-2)44-25(4)20-24(3)43-6/h9-23,25H,7-8H2,1-6H3/q+1
InChIKeyYYFZTNATBDPONQ-UHFFFAOYSA-N
MW599.72 g/mol
LogP9.46
Rot. Bonds7

About 14,15-diethyl-15-(4-methoxypent-3-en-2-yloxy)-14-methyl-10-phenyl-18-(trifluoromethyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene

14,15-diethyl-15-(4-methoxypent-3-en-2-yloxy)-14-methyl-10-phenyl-18-(trifluoromethyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene (PubChem CID 123955584) has the molecular formula C37H38F3N2O2+ and a molecular weight of 599.72 g/mol. Its IUPAC name is 14,15-diethyl-15-(4-methoxypent-3-en-2-yloxy)-14-methyl-10-phenyl-18-(trifluoromethyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene.

Molecular Properties

Compound Name14,15-diethyl-15-(4-methoxypent-3-en-2-yloxy)-14-methyl-10-phenyl-18-(trifluoromethyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene
PubChem CID123955584
Molecular FormulaC37H38F3N2O2+
Molecular Weight599.72 g/mol
Exact Mass599.29
IUPAC Name14,15-diethyl-15-(4-methoxypent-3-en-2-yloxy)-14-methyl-10-phenyl-18-(trifluoromethyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene
SMILESCCC1(C)c2cc3c(cc2-c2ccc(C(F)(F)F)c[n+]2C1(CC)OC(C)C=C(C)OC)c1ccccc1n3-c1ccccc1
InChIInChI=1S/C37H38F3N2O2/c1-7-35(5)31-22-34-29(28-16-12-13-17-33(28)42(34)27-14-10-9-11-15-27)21-30(31)32-19-18-26(37(38,39)40)23-41(32)36(35,8-2)44-25(4)20-24(3)43-6/h9-23,25H,7-8H2,1-6H3/q+1
InChIKeyYYFZTNATBDPONQ-UHFFFAOYSA-N
XLogP9.46
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.72
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 14,15-diethyl-15-(4-methoxypent-3-en-2-yloxy)-14-methyl-10-phenyl-18-(trifluoromethyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,15-diethyl-15-(4-methoxypent-3-en-2-yloxy)-14-methyl-10-phenyl-18-(trifluoromethyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene?
The IUPAC name of 14,15-diethyl-15-(4-methoxypent-3-en-2-yloxy)-14-methyl-10-phenyl-18-(trifluoromethyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene (CID 123955584) is 14,15-diethyl-15-(4-methoxypent-3-en-2-yloxy)-14-methyl-10-phenyl-18-(trifluoromethyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene.
What is the SMILES notation for 14,15-diethyl-15-(4-methoxypent-3-en-2-yloxy)-14-methyl-10-phenyl-18-(trifluoromethyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene?
The canonical SMILES for 14,15-diethyl-15-(4-methoxypent-3-en-2-yloxy)-14-methyl-10-phenyl-18-(trifluoromethyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene is CCC1(C)c2cc3c(cc2-c2ccc(C(F)(F)F)c[n+]2C1(CC)OC(C)C=C(C)OC)c1ccccc1n3-c1ccccc1.
What is the InChIKey of 14,15-diethyl-15-(4-methoxypent-3-en-2-yloxy)-14-methyl-10-phenyl-18-(trifluoromethyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene?
The InChIKey is YYFZTNATBDPONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3N2O2/c1-7-35(5)31-22-34-29(28-16-12-13-17-33(28)42(34)27-14-10-9-11-15-27)21-30(31)32-19-18-26(37(38,39)40)23-41(32)36(35,8-2)44-25(4)20-24(3)43-6/h9-23,25H,7-8H2,1-6H3/q+1.
What are the key properties of 14,15-diethyl-15-(4-methoxypent-3-en-2-yloxy)-14-methyl-10-phenyl-18-(trifluoromethyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene?
14,15-diethyl-15-(4-methoxypent-3-en-2-yloxy)-14-methyl-10-phenyl-18-(trifluoromethyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene has a molecular weight of 599.72 g/mol, XLogP of 9.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14,15-diethyl-15-(4-methoxypent-3-en-2-yloxy)-14-methyl-10-phenyl-18-(trifluoromethyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene is sourced from PubChem (CID 123955584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).