8-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-5-oxooctanoic acid;[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium;oxane-2,6-dione;diiodide

C88H115I2N5O8 — CID 158701697

IUPAC8-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-5-oxooctanoic acid;[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium;oxane-2,6-dione;diiodide
SMILESCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2OCCCC(=O)CCCC(=O)O)C(C)(C)c2ccccc21.CCCN1C(=CC=C2CCCC(=C\C=C3\N(CCC)c4ccccc4C3(C)C)/C2=[N+](\C)CCO)C(C)(C)c2ccccc21.O=C1CCCC(=O)O1.[I-].[I-]
InChIInChI=1S/C44H56N2O4.C39H52N3O.C5H6O3.2HI/c1-7-29-45-37-22-11-9-20-35(37)43(3,4)39(45)27-25-32-16-13-17-33(42(32)50-31-15-19-34(47)18-14-24-41(48)49)26-28-40-44(5,6)36-21-10-12-23-38(36)46(40)30-8-2;1-8-25-41-33-19-12-10-17-31(33)38(3,4)35(41)23-21-29-15-14-16-30(37(29)40(7)27-28-43)22-24-36-39(5,6)32-18-11-13-20-34(32)42(36)26-9-2;6-4-2-1-3-5(7)8-4;;/h9-12,20-23,25-28H,7-8,13-19,24,29-31H2,1-6H3;10-13,17-24,43H,8-9,14-16,25-28H2,1-7H3;1-3H2;2*1H/q;+1;;;/p-1
InChIKeyZBOLHQIRCGBZOC-UHFFFAOYSA-M
MW1624.72 g/mol
LogP12.64
Rot. Bonds24

About 8-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-5-oxooctanoic acid;[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium;oxane-2,6-dione;diiodide

8-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-5-oxooctanoic acid;[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium;oxane-2,6-dione;diiodide (PubChem CID 158701697) has the molecular formula C88H115I2N5O8 and a molecular weight of 1624.72 g/mol. Its IUPAC name is 8-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-5-oxooctanoic acid;[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium;oxane-2,6-dione;diiodide.

Molecular Properties

Compound Name8-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-5-oxooctanoic acid;[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium;oxane-2,6-dione;diiodide
PubChem CID158701697
Molecular FormulaC88H115I2N5O8
Molecular Weight1624.72 g/mol
Exact Mass1623.68
IUPAC Name8-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-5-oxooctanoic acid;[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium;oxane-2,6-dione;diiodide
SMILESCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2OCCCC(=O)CCCC(=O)O)C(C)(C)c2ccccc21.CCCN1C(=CC=C2CCCC(=C\C=C3\N(CCC)c4ccccc4C3(C)C)/C2=[N+](\C)CCO)C(C)(C)c2ccccc21.O=C1CCCC(=O)O1.[I-].[I-]
InChIInChI=1S/C44H56N2O4.C39H52N3O.C5H6O3.2HI/c1-7-29-45-37-22-11-9-20-35(37)43(3,4)39(45)27-25-32-16-13-17-33(42(32)50-31-15-19-34(47)18-14-24-41(48)49)26-28-40-44(5,6)36-21-10-12-23-38(36)46(40)30-8-2;1-8-25-41-33-19-12-10-17-31(33)38(3,4)35(41)23-21-29-15-14-16-30(37(29)40(7)27-28-43)22-24-36-39(5,6)32-18-11-13-20-34(32)42(36)26-9-2;6-4-2-1-3-5(7)8-4;;/h9-12,20-23,25-28H,7-8,13-19,24,29-31H2,1-6H3;10-13,17-24,43H,8-9,14-16,25-28H2,1-7H3;1-3H2;2*1H/q;+1;;;/p-1
InChIKeyZBOLHQIRCGBZOC-UHFFFAOYSA-M
XLogP12.64
TPSA142.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001624.72
LogP ≤ 512.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 8-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-5-oxooctanoic acid;[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium;oxane-2,6-dione;diiodide with MolForge

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Related Compounds

4-[2-[2-[2-chloro-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid
CID 76584105
[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium
CID 158701698
3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]propan-1-ol
CID 157205131
(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole
CID 59021977
2-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2Z)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]acetic acid
CID 59070820
N-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide
CID 164936691
6-[(2E)-2-[2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 178184435
6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid;ethane
CID 178164263
4-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(3-formyloxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid
CID 58527229
(2E)-2-[(2E)-2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole perchlorate
CID 171129871
6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 112758622
6-[2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 175153013

Frequently Asked Questions

What is the IUPAC name of 8-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-5-oxooctanoic acid;[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium;oxane-2,6-dione;diiodide?
The IUPAC name of 8-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-5-oxooctanoic acid;[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium;oxane-2,6-dione;diiodide (CID 158701697) is 8-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-5-oxooctanoic acid;[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium;oxane-2,6-dione;diiodide.
What is the SMILES notation for 8-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-5-oxooctanoic acid;[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium;oxane-2,6-dione;diiodide?
The canonical SMILES for 8-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-5-oxooctanoic acid;[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium;oxane-2,6-dione;diiodide is CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2OCCCC(=O)CCCC(=O)O)C(C)(C)c2ccccc21.CCCN1C(=CC=C2CCCC(=C\C=C3\N(CCC)c4ccccc4C3(C)C)/C2=[N+](\C)CCO)C(C)(C)c2ccccc21.O=C1CCCC(=O)O1.[I-].[I-].
What is the InChIKey of 8-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-5-oxooctanoic acid;[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium;oxane-2,6-dione;diiodide?
The InChIKey is ZBOLHQIRCGBZOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H56N2O4.C39H52N3O.C5H6O3.2HI/c1-7-29-45-37-22-11-9-20-35(37)43(3,4)39(45)27-25-32-16-13-17-33(42(32)50-31-15-19-34(47)18-14-24-41(48)49)26-28-40-44(5,6)36-21-10-12-23-38(36)46(40)30-8-2;1-8-25-41-33-19-12-10-17-31(33)38(3,4)35(41)23-21-29-15-14-16-30(37(29)40(7)27-28-43)22-24-36-39(5,6)32-18-11-13-20-34(32)42(36)26-9-2;6-4-2-1-3-5(7)8-4;;/h9-12,20-23,25-28H,7-8,13-19,24,29-31H2,1-6H3;10-13,17-24,43H,8-9,14-16,25-28H2,1-7H3;1-3H2;2*1H/q;+1;;;/p-1.
What are the key properties of 8-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-5-oxooctanoic acid;[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium;oxane-2,6-dione;diiodide?
8-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-5-oxooctanoic acid;[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium;oxane-2,6-dione;diiodide has a molecular weight of 1624.72 g/mol, XLogP of 12.64, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-5-oxooctanoic acid;[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium;oxane-2,6-dione;diiodide is sourced from PubChem (CID 158701697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).