tert-butyl 6-[2-[(1E,3E,5Z)-5-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]hexanoate

C37H47I2N2O2+ — CID 58703900

IUPACtert-butyl 6-[2-[(1E,3E,5Z)-5-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]hexanoate
SMILESCCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)OC(C)(C)C)c3ccc(I)cc3C2(C)C)C(C)(C)c2cc(I)ccc21
InChIInChI=1S/C37H47I2N2O2/c1-9-40-30-21-19-26(38)24-28(30)36(5,6)32(40)16-12-10-13-17-33-37(7,8)29-25-27(39)20-22-31(29)41(33)23-15-11-14-18-34(42)43-35(2,3)4/h10,12-13,16-17,19-22,24-25H,9,11,14-15,18,23H2,1-8H3/q+1
InChIKeyGIFHQJUFCOROLJ-UHFFFAOYSA-N
MW805.60 g/mol
LogP9.99
Rot. Bonds10

About tert-butyl 6-[2-[(1E,3E,5Z)-5-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]hexanoate

tert-butyl 6-[2-[(1E,3E,5Z)-5-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]hexanoate (PubChem CID 58703900) has the molecular formula C37H47I2N2O2+ and a molecular weight of 805.60 g/mol. Its IUPAC name is tert-butyl 6-[2-[(1E,3E,5Z)-5-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[2-[(1E,3E,5Z)-5-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]hexanoate
PubChem CID58703900
Molecular FormulaC37H47I2N2O2+
Molecular Weight805.60 g/mol
Exact Mass805.17
IUPAC Nametert-butyl 6-[2-[(1E,3E,5Z)-5-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]hexanoate
SMILESCCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)OC(C)(C)C)c3ccc(I)cc3C2(C)C)C(C)(C)c2cc(I)ccc21
InChIInChI=1S/C37H47I2N2O2/c1-9-40-30-21-19-26(38)24-28(30)36(5,6)32(40)16-12-10-13-17-33-37(7,8)29-25-27(39)20-22-31(29)41(33)23-15-11-14-18-34(42)43-35(2,3)4/h10,12-13,16-17,19-22,24-25H,9,11,14-15,18,23H2,1-8H3/q+1
InChIKeyGIFHQJUFCOROLJ-UHFFFAOYSA-N
XLogP9.99
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.60
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 6-[2-[(1E,3E,5Z)-5-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid;2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 160842093
(2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 123288549
8-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]-2,2-dimethyloctan-3-one
CID 158109355
(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 91811031
(2,5-dioxopyrrolidin-1-yl) 6-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoate;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 163511360
2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163285716
(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 59408367
6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 175117514
1-(6,13-dioxopentadecyl)-2-[(1E,3E,5Z)-5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 167670631
6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
CID 171364034
6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid
CID 59060427
disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 160977977

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[(1E,3E,5Z)-5-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]hexanoate?
The IUPAC name of tert-butyl 6-[2-[(1E,3E,5Z)-5-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]hexanoate (CID 58703900) is tert-butyl 6-[2-[(1E,3E,5Z)-5-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]hexanoate.
What is the SMILES notation for tert-butyl 6-[2-[(1E,3E,5Z)-5-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]hexanoate?
The canonical SMILES for tert-butyl 6-[2-[(1E,3E,5Z)-5-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]hexanoate is CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)OC(C)(C)C)c3ccc(I)cc3C2(C)C)C(C)(C)c2cc(I)ccc21.
What is the InChIKey of tert-butyl 6-[2-[(1E,3E,5Z)-5-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]hexanoate?
The InChIKey is GIFHQJUFCOROLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47I2N2O2/c1-9-40-30-21-19-26(38)24-28(30)36(5,6)32(40)16-12-10-13-17-33-37(7,8)29-25-27(39)20-22-31(29)41(33)23-15-11-14-18-34(42)43-35(2,3)4/h10,12-13,16-17,19-22,24-25H,9,11,14-15,18,23H2,1-8H3/q+1.
What are the key properties of tert-butyl 6-[2-[(1E,3E,5Z)-5-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]hexanoate?
tert-butyl 6-[2-[(1E,3E,5Z)-5-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]hexanoate has a molecular weight of 805.60 g/mol, XLogP of 9.99, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[(1E,3E,5Z)-5-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]hexanoate is sourced from PubChem (CID 58703900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).