6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid

C43H54ClI2N3O4+2 — CID 166632593

IUPAC6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-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)C[N+](C)(C)C2)=[N+](CCCCCC(=O)O)c2ccc(I)cc21
InChIInChI=1S/C43H52ClI2N3O4/c1-42(2)33-25-31(45)17-19-35(33)47(23-11-7-9-13-39(50)51)37(42)21-15-29-27-49(5,6)28-30(41(29)44)16-22-38-43(3,4)34-26-32(46)18-20-36(34)48(38)24-12-8-10-14-40(52)53/h15-22,25-26H,7-14,23-24,27-28H2,1-6H3/p+2
InChIKeyPBMRAVBJOHZYEY-UHFFFAOYSA-P
MW966.18 g/mol
LogP10.31
Rot. Bonds15

About 6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid

6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid (PubChem CID 166632593) has the molecular formula C43H54ClI2N3O4+2 and a molecular weight of 966.18 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid
PubChem CID166632593
Molecular FormulaC43H54ClI2N3O4+2
Molecular Weight966.18 g/mol
Exact Mass965.19
IUPAC Name6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-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)C[N+](C)(C)C2)=[N+](CCCCCC(=O)O)c2ccc(I)cc21
InChIInChI=1S/C43H52ClI2N3O4/c1-42(2)33-25-31(45)17-19-35(33)47(23-11-7-9-13-39(50)51)37(42)21-15-29-27-49(5,6)28-30(41(29)44)16-22-38-43(3,4)34-26-32(46)18-20-36(34)48(38)24-12-8-10-14-40(52)53/h15-22,25-26H,7-14,23-24,27-28H2,1-6H3/p+2
InChIKeyPBMRAVBJOHZYEY-UHFFFAOYSA-P
XLogP10.31
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.18
LogP ≤ 510.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid (CID 166632593) is 6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-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)C[N+](C)(C)C2)=[N+](CCCCCC(=O)O)c2ccc(I)cc21.
What is the InChIKey of 6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid?
The InChIKey is PBMRAVBJOHZYEY-UHFFFAOYSA-P. The full InChI is InChI=1S/C43H52ClI2N3O4/c1-42(2)33-25-31(45)17-19-35(33)47(23-11-7-9-13-39(50)51)37(42)21-15-29-27-49(5,6)28-30(41(29)44)16-22-38-43(3,4)34-26-32(46)18-20-36(34)48(38)24-12-8-10-14-40(52)53/h15-22,25-26H,7-14,23-24,27-28H2,1-6H3/p+2.
What are the key properties of 6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid?
6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid has a molecular weight of 966.18 g/mol, XLogP of 10.31, 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-[5-[(E)-2-[1-(5-carboxypentyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]hexanoic acid is sourced from PubChem (CID 166632593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).