2-[2-[2-[[(6E)-2-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]-3-[2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid

C69H78N4O8+2 — CID 149164756

IUPAC2-[2-[2-[[(6E)-2-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]-3-[2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
SMILESCN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc(C(=O)O)cc4C3(C)C)=C2CC2=C(/C=C/C3=[N+](C)c4ccc(C(=O)O)cc4C3(C)C)CCC/C2=C\C=C2\N(C)c3ccc(COO)cc3C2(C)C)C(C)(C)c2cc(COO)ccc21
InChIInChI=1S/C69H76N4O8/c1-66(2)52-35-42(40-80-78)19-27-56(52)70(9)60(66)31-23-44-15-13-17-46(25-33-62-68(5,6)54-37-48(64(74)75)21-29-58(54)72(62)11)50(44)39-51-45(24-32-61-67(3,4)53-36-43(41-81-79)20-28-57(53)71(61)10)16-14-18-47(51)26-34-63-69(7,8)55-38-49(65(76)77)22-30-59(55)73(63)12/h19-38H,13-18,39-41H2,1-12H3,(H2-2,74,75,76,77,78,79)/p+2
InChIKeyOJDNVYPLCOIVGX-UHFFFAOYSA-P
MW1091.40 g/mol
LogP14.71
Rot. Bonds14

About 2-[2-[2-[[(6E)-2-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]-3-[2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid

2-[2-[2-[[(6E)-2-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]-3-[2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid (PubChem CID 149164756) has the molecular formula C69H78N4O8+2 and a molecular weight of 1091.40 g/mol. Its IUPAC name is 2-[2-[2-[[(6E)-2-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]-3-[2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-[[(6E)-2-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]-3-[2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
PubChem CID149164756
Molecular FormulaC69H78N4O8+2
Molecular Weight1091.40 g/mol
Exact Mass1090.58
IUPAC Name2-[2-[2-[[(6E)-2-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]-3-[2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
SMILESCN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc(C(=O)O)cc4C3(C)C)=C2CC2=C(/C=C/C3=[N+](C)c4ccc(C(=O)O)cc4C3(C)C)CCC/C2=C\C=C2\N(C)c3ccc(COO)cc3C2(C)C)C(C)(C)c2cc(COO)ccc21
InChIInChI=1S/C69H76N4O8/c1-66(2)52-35-42(40-80-78)19-27-56(52)70(9)60(66)31-23-44-15-13-17-46(25-33-62-68(5,6)54-37-48(64(74)75)21-29-58(54)72(62)11)50(44)39-51-45(24-32-61-67(3,4)53-36-43(41-81-79)20-28-57(53)71(61)10)16-14-18-47(51)26-34-63-69(7,8)55-38-49(65(76)77)22-30-59(55)73(63)12/h19-38H,13-18,39-41H2,1-12H3,(H2-2,74,75,76,77,78,79)/p+2
InChIKeyOJDNVYPLCOIVGX-UHFFFAOYSA-P
XLogP14.71
TPSA146.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.40
LogP ≤ 514.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-[2-[[(6E)-2-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]-3-[2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid with MolForge

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Related Compounds

(2E)-2-[2-[3-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid
CID 91869885
2-[(1E,3Z,5E,7Z)-7-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]-4-pyridin-4-ylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 59038679
2-[2-[2-(iodomethyl)-3-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5-nitroindole
CID 173495851
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-sulfonic acid
CID 167996638
(2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide
CID 170010999
2-[2-[3-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-carboxylic acid
CID 78117466
2-[2-[2-chloro-3-[2-(5-formyloxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid
CID 123974886
(2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-phenylethyl)indole-5-carboxylic acid
CID 23639272
2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid
CID 90918929
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-(4-methoxyanilino)-1,3,3-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-(4-methoxyphenyl)-1,3,3-trimethylindol-5-amine
CID 59124819
2-hydroxy-5-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxybenzoic acid
CID 10842442
(2Z)-2-[2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-1,3,3-trimethylindole;methanesulfonate
CID 91055875

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(6E)-2-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]-3-[2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?
The IUPAC name of 2-[2-[2-[[(6E)-2-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]-3-[2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid (CID 149164756) is 2-[2-[2-[[(6E)-2-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]-3-[2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid.
What is the SMILES notation for 2-[2-[2-[[(6E)-2-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]-3-[2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?
The canonical SMILES for 2-[2-[2-[[(6E)-2-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]-3-[2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid is CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc(C(=O)O)cc4C3(C)C)=C2CC2=C(/C=C/C3=[N+](C)c4ccc(C(=O)O)cc4C3(C)C)CCC/C2=C\C=C2\N(C)c3ccc(COO)cc3C2(C)C)C(C)(C)c2cc(COO)ccc21.
What is the InChIKey of 2-[2-[2-[[(6E)-2-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]-3-[2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?
The InChIKey is OJDNVYPLCOIVGX-UHFFFAOYSA-P. The full InChI is InChI=1S/C69H76N4O8/c1-66(2)52-35-42(40-80-78)19-27-56(52)70(9)60(66)31-23-44-15-13-17-46(25-33-62-68(5,6)54-37-48(64(74)75)21-29-58(54)72(62)11)50(44)39-51-45(24-32-61-67(3,4)53-36-43(41-81-79)20-28-57(53)71(61)10)16-14-18-47(51)26-34-63-69(7,8)55-38-49(65(76)77)22-30-59(55)73(63)12/h19-38H,13-18,39-41H2,1-12H3,(H2-2,74,75,76,77,78,79)/p+2.
What are the key properties of 2-[2-[2-[[(6E)-2-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]-3-[2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?
2-[2-[2-[[(6E)-2-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]-3-[2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid has a molecular weight of 1091.40 g/mol, XLogP of 14.71, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(6E)-2-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]-3-[2-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid is sourced from PubChem (CID 149164756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).