5-butyl-6-[2-[3-[2-[1-butyl-5-(2-cyclohexa-2,4-dien-1-ylpropylidene)-3,3,4-trimethylpyrrolidin-2-ylidene]ethylidene]-2-chlorocyclopenten-1-yl]ethenyl]-7,7-dimethyl-8-methylidene-5-azoniabicyclo[7.5.0]tetradeca-1(14),2,5,12-tetraene

C49H68ClN2+ — CID 123661680

IUPAC5-butyl-6-[2-[3-[2-[1-butyl-5-(2-cyclohexa-2,4-dien-1-ylpropylidene)-3,3,4-trimethylpyrrolidin-2-ylidene]ethylidene]-2-chlorocyclopenten-1-yl]ethenyl]-7,7-dimethyl-8-methylidene-5-azoniabicyclo[7.5.0]tetradeca-1(14),2,5,12-tetraene
SMILESC=C1C2CCC=CC=C2C=CC/[N+](CCCC)=C(/C=CC2=C(Cl)C(=CC=C3N(CCCC)C(=CC(C)C4C=CC=CC4)C(C)C3(C)C)CC2)C1(C)C
InChIInChI=1S/C49H68ClN2/c1-10-12-32-51-33-20-24-40-23-18-15-19-25-43(40)37(4)48(6,7)45(51)30-28-41-26-27-42(47(41)50)29-31-46-49(8,9)38(5)44(52(46)34-13-11-2)35-36(3)39-21-16-14-17-22-39/h14-18,20-21,23-24,28-31,35-36,38-39,43H,4,10-13,19,22,25-27,32-34H2,1-3,5-9H3/q+1
InChIKeyGUSRLWLRPQNWQX-UHFFFAOYSA-N
MW720.55 g/mol
LogP13.37
Rot. Bonds11

About 5-butyl-6-[2-[3-[2-[1-butyl-5-(2-cyclohexa-2,4-dien-1-ylpropylidene)-3,3,4-trimethylpyrrolidin-2-ylidene]ethylidene]-2-chlorocyclopenten-1-yl]ethenyl]-7,7-dimethyl-8-methylidene-5-azoniabicyclo[7.5.0]tetradeca-1(14),2,5,12-tetraene

5-butyl-6-[2-[3-[2-[1-butyl-5-(2-cyclohexa-2,4-dien-1-ylpropylidene)-3,3,4-trimethylpyrrolidin-2-ylidene]ethylidene]-2-chlorocyclopenten-1-yl]ethenyl]-7,7-dimethyl-8-methylidene-5-azoniabicyclo[7.5.0]tetradeca-1(14),2,5,12-tetraene (PubChem CID 123661680) has the molecular formula C49H68ClN2+ and a molecular weight of 720.55 g/mol. Its IUPAC name is 5-butyl-6-[2-[3-[2-[1-butyl-5-(2-cyclohexa-2,4-dien-1-ylpropylidene)-3,3,4-trimethylpyrrolidin-2-ylidene]ethylidene]-2-chlorocyclopenten-1-yl]ethenyl]-7,7-dimethyl-8-methylidene-5-azoniabicyclo[7.5.0]tetradeca-1(14),2,5,12-tetraene.

Molecular Properties

Compound Name5-butyl-6-[2-[3-[2-[1-butyl-5-(2-cyclohexa-2,4-dien-1-ylpropylidene)-3,3,4-trimethylpyrrolidin-2-ylidene]ethylidene]-2-chlorocyclopenten-1-yl]ethenyl]-7,7-dimethyl-8-methylidene-5-azoniabicyclo[7.5.0]tetradeca-1(14),2,5,12-tetraene
PubChem CID123661680
Molecular FormulaC49H68ClN2+
Molecular Weight720.55 g/mol
Exact Mass719.51
IUPAC Name5-butyl-6-[2-[3-[2-[1-butyl-5-(2-cyclohexa-2,4-dien-1-ylpropylidene)-3,3,4-trimethylpyrrolidin-2-ylidene]ethylidene]-2-chlorocyclopenten-1-yl]ethenyl]-7,7-dimethyl-8-methylidene-5-azoniabicyclo[7.5.0]tetradeca-1(14),2,5,12-tetraene
SMILESC=C1C2CCC=CC=C2C=CC/[N+](CCCC)=C(/C=CC2=C(Cl)C(=CC=C3N(CCCC)C(=CC(C)C4C=CC=CC4)C(C)C3(C)C)CC2)C1(C)C
InChIInChI=1S/C49H68ClN2/c1-10-12-32-51-33-20-24-40-23-18-15-19-25-43(40)37(4)48(6,7)45(51)30-28-41-26-27-42(47(41)50)29-31-46-49(8,9)38(5)44(52(46)34-13-11-2)35-36(3)39-21-16-14-17-22-39/h14-18,20-21,23-24,28-31,35-36,38-39,43H,4,10-13,19,22,25-27,32-34H2,1-3,5-9H3/q+1
InChIKeyGUSRLWLRPQNWQX-UHFFFAOYSA-N
XLogP13.37
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.55
LogP ≤ 513.37
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 5-butyl-6-[2-[3-[2-[1-butyl-5-(2-cyclohexa-2,4-dien-1-ylpropylidene)-3,3,4-trimethylpyrrolidin-2-ylidene]ethylidene]-2-chlorocyclopenten-1-yl]ethenyl]-7,7-dimethyl-8-methylidene-5-azoniabicyclo[7.5.0]tetradeca-1(14),2,5,12-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-[2-[3-[2-[1-butyl-5-(2-cyclohexa-2,4-dien-1-ylpropylidene)-3,3,4-trimethylpyrrolidin-2-ylidene]ethylidene]-2-chlorocyclopenten-1-yl]ethenyl]-7,7-dimethyl-8-methylidene-5-azoniabicyclo[7.5.0]tetradeca-1(14),2,5,12-tetraene?
The IUPAC name of 5-butyl-6-[2-[3-[2-[1-butyl-5-(2-cyclohexa-2,4-dien-1-ylpropylidene)-3,3,4-trimethylpyrrolidin-2-ylidene]ethylidene]-2-chlorocyclopenten-1-yl]ethenyl]-7,7-dimethyl-8-methylidene-5-azoniabicyclo[7.5.0]tetradeca-1(14),2,5,12-tetraene (CID 123661680) is 5-butyl-6-[2-[3-[2-[1-butyl-5-(2-cyclohexa-2,4-dien-1-ylpropylidene)-3,3,4-trimethylpyrrolidin-2-ylidene]ethylidene]-2-chlorocyclopenten-1-yl]ethenyl]-7,7-dimethyl-8-methylidene-5-azoniabicyclo[7.5.0]tetradeca-1(14),2,5,12-tetraene.
What is the SMILES notation for 5-butyl-6-[2-[3-[2-[1-butyl-5-(2-cyclohexa-2,4-dien-1-ylpropylidene)-3,3,4-trimethylpyrrolidin-2-ylidene]ethylidene]-2-chlorocyclopenten-1-yl]ethenyl]-7,7-dimethyl-8-methylidene-5-azoniabicyclo[7.5.0]tetradeca-1(14),2,5,12-tetraene?
The canonical SMILES for 5-butyl-6-[2-[3-[2-[1-butyl-5-(2-cyclohexa-2,4-dien-1-ylpropylidene)-3,3,4-trimethylpyrrolidin-2-ylidene]ethylidene]-2-chlorocyclopenten-1-yl]ethenyl]-7,7-dimethyl-8-methylidene-5-azoniabicyclo[7.5.0]tetradeca-1(14),2,5,12-tetraene is C=C1C2CCC=CC=C2C=CC/[N+](CCCC)=C(/C=CC2=C(Cl)C(=CC=C3N(CCCC)C(=CC(C)C4C=CC=CC4)C(C)C3(C)C)CC2)C1(C)C.
What is the InChIKey of 5-butyl-6-[2-[3-[2-[1-butyl-5-(2-cyclohexa-2,4-dien-1-ylpropylidene)-3,3,4-trimethylpyrrolidin-2-ylidene]ethylidene]-2-chlorocyclopenten-1-yl]ethenyl]-7,7-dimethyl-8-methylidene-5-azoniabicyclo[7.5.0]tetradeca-1(14),2,5,12-tetraene?
The InChIKey is GUSRLWLRPQNWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68ClN2/c1-10-12-32-51-33-20-24-40-23-18-15-19-25-43(40)37(4)48(6,7)45(51)30-28-41-26-27-42(47(41)50)29-31-46-49(8,9)38(5)44(52(46)34-13-11-2)35-36(3)39-21-16-14-17-22-39/h14-18,20-21,23-24,28-31,35-36,38-39,43H,4,10-13,19,22,25-27,32-34H2,1-3,5-9H3/q+1.
What are the key properties of 5-butyl-6-[2-[3-[2-[1-butyl-5-(2-cyclohexa-2,4-dien-1-ylpropylidene)-3,3,4-trimethylpyrrolidin-2-ylidene]ethylidene]-2-chlorocyclopenten-1-yl]ethenyl]-7,7-dimethyl-8-methylidene-5-azoniabicyclo[7.5.0]tetradeca-1(14),2,5,12-tetraene?
5-butyl-6-[2-[3-[2-[1-butyl-5-(2-cyclohexa-2,4-dien-1-ylpropylidene)-3,3,4-trimethylpyrrolidin-2-ylidene]ethylidene]-2-chlorocyclopenten-1-yl]ethenyl]-7,7-dimethyl-8-methylidene-5-azoniabicyclo[7.5.0]tetradeca-1(14),2,5,12-tetraene has a molecular weight of 720.55 g/mol, XLogP of 13.37, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-[2-[3-[2-[1-butyl-5-(2-cyclohexa-2,4-dien-1-ylpropylidene)-3,3,4-trimethylpyrrolidin-2-ylidene]ethylidene]-2-chlorocyclopenten-1-yl]ethenyl]-7,7-dimethyl-8-methylidene-5-azoniabicyclo[7.5.0]tetradeca-1(14),2,5,12-tetraene is sourced from PubChem (CID 123661680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).