2-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]inden-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl acetate

C50H54N4O6+2 — CID 158536931

IUPAC2-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]inden-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl acetate
SMILESCC(=O)OCCN1/C(=C/C=C2/C(N(C)C(=O)OCc3ccc[n+](C)c3)=C(/C=C/C3=[N+](CCOC(C)=O)c4ccccc4C3(C)C)c3ccccc32)C(C)(C)c2ccccc21
InChIInChI=1S/C50H54N4O6/c1-34(55)58-30-28-53-43-21-13-11-19-41(43)49(3,4)45(53)25-23-39-37-17-9-10-18-38(37)40(47(39)52(8)48(57)60-33-36-16-15-27-51(7)32-36)24-26-46-50(5,6)42-20-12-14-22-44(42)54(46)29-31-59-35(2)56/h9-27,32H,28-31,33H2,1-8H3/q+2
InChIKeyIKPVQGPCIAKVFU-UHFFFAOYSA-N
MW807.00 g/mol
LogP8.33
Rot. Bonds12

About 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]inden-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl acetate

2-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]inden-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl acetate (PubChem CID 158536931) has the molecular formula C50H54N4O6+2 and a molecular weight of 807.00 g/mol. Its IUPAC name is 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]inden-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]inden-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl acetate
PubChem CID158536931
Molecular FormulaC50H54N4O6+2
Molecular Weight807.00 g/mol
Exact Mass806.40
IUPAC Name2-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]inden-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl acetate
SMILESCC(=O)OCCN1/C(=C/C=C2/C(N(C)C(=O)OCc3ccc[n+](C)c3)=C(/C=C/C3=[N+](CCOC(C)=O)c4ccccc4C3(C)C)c3ccccc32)C(C)(C)c2ccccc21
InChIInChI=1S/C50H54N4O6/c1-34(55)58-30-28-53-43-21-13-11-19-41(43)49(3,4)45(53)25-23-39-37-17-9-10-18-38(37)40(47(39)52(8)48(57)60-33-36-16-15-27-51(7)32-36)24-26-46-50(5,6)42-20-12-14-22-44(42)54(46)29-31-59-35(2)56/h9-27,32H,28-31,33H2,1-8H3/q+2
InChIKeyIKPVQGPCIAKVFU-UHFFFAOYSA-N
XLogP8.33
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.00
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]inden-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl acetate?
The IUPAC name of 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]inden-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl acetate (CID 158536931) is 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]inden-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]inden-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl acetate?
The canonical SMILES for 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]inden-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl acetate is CC(=O)OCCN1/C(=C/C=C2/C(N(C)C(=O)OCc3ccc[n+](C)c3)=C(/C=C/C3=[N+](CCOC(C)=O)c4ccccc4C3(C)C)c3ccccc32)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]inden-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl acetate?
The InChIKey is IKPVQGPCIAKVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N4O6/c1-34(55)58-30-28-53-43-21-13-11-19-41(43)49(3,4)45(53)25-23-39-37-17-9-10-18-38(37)40(47(39)52(8)48(57)60-33-36-16-15-27-51(7)32-36)24-26-46-50(5,6)42-20-12-14-22-44(42)54(46)29-31-59-35(2)56/h9-27,32H,28-31,33H2,1-8H3/q+2.
What are the key properties of 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]inden-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl acetate?
2-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]inden-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl acetate has a molecular weight of 807.00 g/mol, XLogP of 8.33, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]inden-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl acetate is sourced from PubChem (CID 158536931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).