2-[(E)-2-[(3E)-3-[(2E)-2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-[4-(3-oxobutyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-5-sulfonate

C53H71N4O5S+ — CID 58070794

About 2-[(E)-2-[(3E)-3-[(2E)-2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-[4-(3-oxobutyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-5-sulfonate

2-[(E)-2-[(3E)-3-[(2E)-2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-[4-(3-oxobutyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-5-sulfonate (PubChem CID 58070794) has the molecular formula C53H71N4O5S+ and a molecular weight of 876.24 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-3-[(2E)-2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-[4-(3-oxobutyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 2-[(E)-2-[(3E)-3-[(2E)-2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-[4-(3-oxobutyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-5-sulfonate
• PubChem CID: 58070794
• Molecular Formula: C53H71N4O5S+
• Molecular Weight: 876.24 g/mol
• Exact Mass: 875.51
• IUPAC Name: 2-[(E)-2-[(3E)-3-[(2E)-2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-[4-(3-oxobutyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-5-sulfonate
• SMILES: CCN(C)CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC[N+](C)(C)C)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2Oc2ccc(CCC(C)=O)cc2)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C53H71N4O5S/c1-12-54(8)32-14-33-55-47-28-18-38(2)36-45(47)52(4,5)49(55)30-23-41-16-13-17-42(51(41)62-43-25-21-40(22-26-43)20-19-39(3)58)24-31-50-53(6,7)46-37-44(63(59,60)61)27-29-48(46)56(50)34-15-35-57(9,10)11/h18,21-31,36-37H,12-17,19-20,32-35H2,1-11H3/q+1
• InChIKey: RDZCAGZVIONYMA-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 92.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.24
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-3-[(2E)-2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-[4-(3-oxobutyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-5-sulfonate?

The IUPAC name of 2-[(E)-2-[(3E)-3-[(2E)-2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-[4-(3-oxobutyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-5-sulfonate (CID 58070794) is 2-[(E)-2-[(3E)-3-[(2E)-2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-[4-(3-oxobutyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-5-sulfonate.

What is the SMILES notation for 2-[(E)-2-[(3E)-3-[(2E)-2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-[4-(3-oxobutyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-5-sulfonate?

The canonical SMILES for 2-[(E)-2-[(3E)-3-[(2E)-2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-[4-(3-oxobutyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-5-sulfonate is CCN(C)CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC[N+](C)(C)C)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2Oc2ccc(CCC(C)=O)cc2)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of 2-[(E)-2-[(3E)-3-[(2E)-2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-[4-(3-oxobutyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-5-sulfonate?

The InChIKey is RDZCAGZVIONYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H71N4O5S/c1-12-54(8)32-14-33-55-47-28-18-38(2)36-45(47)52(4,5)49(55)30-23-41-16-13-17-42(51(41)62-43-25-21-40(22-26-43)20-19-39(3)58)24-31-50-53(6,7)46-37-44(63(59,60)61)27-29-48(46)56(50)34-15-35-57(9,10)11/h18,21-31,36-37H,12-17,19-20,32-35H2,1-11H3/q+1.

What are the key properties of 2-[(E)-2-[(3E)-3-[(2E)-2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-[4-(3-oxobutyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-5-sulfonate?

2-[(E)-2-[(3E)-3-[(2E)-2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-[4-(3-oxobutyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-5-sulfonate has a molecular weight of 876.24 g/mol, XLogP of 9.92, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[(3E)-3-[(2E)-2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-[4-(3-oxobutyl)phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-5-sulfonate is sourced from PubChem (CID 58070794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).