phenyl 6-[2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate

C44H50ClN2O2+ — CID 174001328

About phenyl 6-[2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate

phenyl 6-[2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate (PubChem CID 174001328) has the molecular formula C44H50ClN2O2+ and a molecular weight of 674.35 g/mol. Its IUPAC name is phenyl 6-[2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate.

Molecular Properties

• Compound Name: phenyl 6-[2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
• PubChem CID: 174001328
• Molecular Formula: C44H50ClN2O2+
• Molecular Weight: 674.35 g/mol
• Exact Mass: 673.36
• IUPAC Name: phenyl 6-[2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
• SMILES: CCN1C(=CC=C2CCCC(C=CC3=[N+](CCCCCC(=O)Oc4ccccc4)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21
• InChI: InChI=1S/C44H50ClN2O2/c1-6-46-37-24-14-12-22-35(37)43(2,3)39(46)29-27-32-18-17-19-33(42(32)45)28-30-40-44(4,5)36-23-13-15-25-38(36)47(40)31-16-8-11-26-41(48)49-34-20-9-7-10-21-34/h7,9-10,12-15,20-25,27-30H,6,8,11,16-19,26,31H2,1-5H3/q+1
• InChIKey: NEDBYLSLMIFRPV-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 32.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.35
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl 6-[2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate?

The IUPAC name of phenyl 6-[2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate (CID 174001328) is phenyl 6-[2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate.

What is the SMILES notation for phenyl 6-[2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate?

The canonical SMILES for phenyl 6-[2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate is CCN1C(=CC=C2CCCC(C=CC3=[N+](CCCCCC(=O)Oc4ccccc4)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.

What is the InChIKey of phenyl 6-[2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate?

The InChIKey is NEDBYLSLMIFRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50ClN2O2/c1-6-46-37-24-14-12-22-35(37)43(2,3)39(46)29-27-32-18-17-19-33(42(32)45)28-30-40-44(4,5)36-23-13-15-25-38(36)47(40)31-16-8-11-26-41(48)49-34-20-9-7-10-21-34/h7,9-10,12-15,20-25,27-30H,6,8,11,16-19,26,31H2,1-5H3/q+1.

What are the key properties of phenyl 6-[2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate?

phenyl 6-[2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate has a molecular weight of 674.35 g/mol, XLogP of 11.09, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 6-[2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate is sourced from PubChem (CID 174001328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).