6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid

C42H50ClI2N2O4+ — CID 90382711

IUPAC6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)O)c4ccc(I)cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)O)c2ccc(I)cc21
InChIInChI=1S/C42H49ClI2N2O4/c1-41(2)32-26-30(44)18-20-34(32)46(24-9-5-7-14-38(48)49)36(41)22-16-28-12-11-13-29(40(28)43)17-23-37-42(3,4)33-27-31(45)19-21-35(33)47(37)25-10-6-8-15-39(50)51/h16-23,26-27H,5-15,24-25H2,1-4H3,(H-,48,49,50,51)/p+1
InChIKeyFZNGVYVJSVCUNB-UHFFFAOYSA-O
MW936.13 g/mol
LogP11.40
Rot. Bonds15

About 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid

6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid (PubChem CID 90382711) has the molecular formula C42H50ClI2N2O4+ and a molecular weight of 936.13 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid
PubChem CID90382711
Molecular FormulaC42H50ClI2N2O4+
Molecular Weight936.13 g/mol
Exact Mass935.15
IUPAC Name6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)O)c4ccc(I)cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)O)c2ccc(I)cc21
InChIInChI=1S/C42H49ClI2N2O4/c1-41(2)32-26-30(44)18-20-34(32)46(24-9-5-7-14-38(48)49)36(41)22-16-28-12-11-13-29(40(28)43)17-23-37-42(3,4)33-27-31(45)19-21-35(33)47(37)25-10-6-8-15-39(50)51/h16-23,26-27H,5-15,24-25H2,1-4H3,(H-,48,49,50,51)/p+1
InChIKeyFZNGVYVJSVCUNB-UHFFFAOYSA-O
XLogP11.40
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.13
LogP ≤ 511.40
H-Bond Donors ≤ 52
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid (CID 90382711) is 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)O)c4ccc(I)cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)O)c2ccc(I)cc21.
What is the InChIKey of 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid?
The InChIKey is FZNGVYVJSVCUNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H49ClI2N2O4/c1-41(2)32-26-30(44)18-20-34(32)46(24-9-5-7-14-38(48)49)36(41)22-16-28-12-11-13-29(40(28)43)17-23-37-42(3,4)33-27-31(45)19-21-35(33)47(37)25-10-6-8-15-39(50)51/h16-23,26-27H,5-15,24-25H2,1-4H3,(H-,48,49,50,51)/p+1.
What are the key properties of 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid?
6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid has a molecular weight of 936.13 g/mol, XLogP of 11.40, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid is sourced from PubChem (CID 90382711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).