6-[2-[(2E)-2-[5-[(E)-2-[1-(5-carboxylatopentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate

C43H54ClN3O4 — CID 171378410

About 6-[2-[(2E)-2-[5-[(E)-2-[1-(5-carboxylatopentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate

6-[2-[(2E)-2-[5-[(E)-2-[1-(5-carboxylatopentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate (PubChem CID 171378410) has the molecular formula C43H54ClN3O4 and a molecular weight of 712.37 g/mol. Its IUPAC name is 6-[2-[(2E)-2-[5-[(E)-2-[1-(5-carboxylatopentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate.

Molecular Properties

• Compound Name: 6-[2-[(2E)-2-[5-[(E)-2-[1-(5-carboxylatopentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate
• PubChem CID: 171378410
• Molecular Formula: C43H54ClN3O4
• Molecular Weight: 712.37 g/mol
• Exact Mass: 711.38
• IUPAC Name: 6-[2-[(2E)-2-[5-[(E)-2-[1-(5-carboxylatopentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate
• SMILES: CC1(C)C(=C/C=C2\C[N+](C)(C)CC(/C=C/C3=[N+](CCCCCC(=O)[O-])c4ccccc4C3(C)C)=C2Cl)N(CCCCCC(=O)[O-])c2ccccc21
• InChI: InChI=1S/C43H54ClN3O4/c1-42(2)33-17-11-13-19-35(33)45(27-15-7-9-21-39(48)49)37(42)25-23-31-29-47(5,6)30-32(41(31)44)24-26-38-43(3,4)34-18-12-14-20-36(34)46(38)28-16-8-10-22-40(50)51/h11-14,17-20,23-26H,7-10,15-16,21-22,27-30H2,1-6H3
• InChIKey: XGNKJIVFMAQVMA-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 86.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.37
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2E)-2-[5-[(E)-2-[1-(5-carboxylatopentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate?

The IUPAC name of 6-[2-[(2E)-2-[5-[(E)-2-[1-(5-carboxylatopentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate (CID 171378410) is 6-[2-[(2E)-2-[5-[(E)-2-[1-(5-carboxylatopentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate.

What is the SMILES notation for 6-[2-[(2E)-2-[5-[(E)-2-[1-(5-carboxylatopentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate?

The canonical SMILES for 6-[2-[(2E)-2-[5-[(E)-2-[1-(5-carboxylatopentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate is CC1(C)C(=C/C=C2\C[N+](C)(C)CC(/C=C/C3=[N+](CCCCCC(=O)[O-])c4ccccc4C3(C)C)=C2Cl)N(CCCCCC(=O)[O-])c2ccccc21.

What is the InChIKey of 6-[2-[(2E)-2-[5-[(E)-2-[1-(5-carboxylatopentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate?

The InChIKey is XGNKJIVFMAQVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54ClN3O4/c1-42(2)33-17-11-13-19-35(33)45(27-15-7-9-21-39(48)49)37(42)25-23-31-29-47(5,6)30-32(41(31)44)24-26-38-43(3,4)34-18-12-14-20-36(34)46(38)28-16-8-10-22-40(50)51/h11-14,17-20,23-26H,7-10,15-16,21-22,27-30H2,1-6H3.

What are the key properties of 6-[2-[(2E)-2-[5-[(E)-2-[1-(5-carboxylatopentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate?

6-[2-[(2E)-2-[5-[(E)-2-[1-(5-carboxylatopentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate has a molecular weight of 712.37 g/mol, XLogP of 6.43, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(2E)-2-[5-[(E)-2-[1-(5-carboxylatopentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate is sourced from PubChem (CID 171378410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).