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

C41H48Cl3N2O5+ — CID 171626749

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

6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-chloro-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-2H-pyran-5-ylidene]ethylidene]-5-chloro-3,3-dimethylindol-1-yl]hexanoic acid (PubChem CID 171626749) has the molecular formula C41H48Cl3N2O5+ and a molecular weight of 755.20 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-chloro-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-2H-pyran-5-ylidene]ethylidene]-5-chloro-3,3-dimethylindol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-chloro-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-2H-pyran-5-ylidene]ethylidene]-5-chloro-3,3-dimethylindol-1-yl]hexanoic acid
• PubChem CID: 171626749
• Molecular Formula: C41H48Cl3N2O5+
• Molecular Weight: 755.20 g/mol
• Exact Mass: 753.26
• IUPAC Name: 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-chloro-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-2H-pyran-5-ylidene]ethylidene]-5-chloro-3,3-dimethylindol-1-yl]hexanoic acid
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)O)c4ccc(Cl)cc4C3(C)C)COC2)=[N+](CCCCCC(=O)O)c2ccc(Cl)cc21
• InChI: InChI=1S/C41H47Cl3N2O5/c1-40(2)31-23-29(42)15-17-33(31)45(21-9-5-7-11-37(47)48)35(40)19-13-27-25-51-26-28(39(27)44)14-20-36-41(3,4)32-24-30(43)16-18-34(32)46(36)22-10-6-8-12-38(49)50/h13-20,23-24H,5-12,21-22,25-26H2,1-4H3,(H-,47,48,49,50)/p+1
• InChIKey: XVQJZDQAPFXTDX-UHFFFAOYSA-O
• XLogP: 10.35
• TPSA: 90.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.20
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-chloro-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-2H-pyran-5-ylidene]ethylidene]-5-chloro-3,3-dimethylindol-1-yl]hexanoic acid?

The IUPAC name of 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-chloro-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-2H-pyran-5-ylidene]ethylidene]-5-chloro-3,3-dimethylindol-1-yl]hexanoic acid (CID 171626749) is 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-chloro-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-2H-pyran-5-ylidene]ethylidene]-5-chloro-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-chloro-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-2H-pyran-5-ylidene]ethylidene]-5-chloro-3,3-dimethylindol-1-yl]hexanoic acid?

The canonical SMILES for 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-chloro-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-2H-pyran-5-ylidene]ethylidene]-5-chloro-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(Cl)cc4C3(C)C)COC2)=[N+](CCCCCC(=O)O)c2ccc(Cl)cc21.

What is the InChIKey of 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-chloro-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-2H-pyran-5-ylidene]ethylidene]-5-chloro-3,3-dimethylindol-1-yl]hexanoic acid?

The InChIKey is XVQJZDQAPFXTDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H47Cl3N2O5/c1-40(2)31-23-29(42)15-17-33(31)45(21-9-5-7-11-37(47)48)35(40)19-13-27-25-51-26-28(39(27)44)14-20-36-41(3,4)32-24-30(43)16-18-34(32)46(36)22-10-6-8-12-38(49)50/h13-20,23-24H,5-12,21-22,25-26H2,1-4H3,(H-,47,48,49,50)/p+1.

What are the key properties of 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-chloro-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-2H-pyran-5-ylidene]ethylidene]-5-chloro-3,3-dimethylindol-1-yl]hexanoic acid?

6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-chloro-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-2H-pyran-5-ylidene]ethylidene]-5-chloro-3,3-dimethylindol-1-yl]hexanoic acid has a molecular weight of 755.20 g/mol, XLogP of 10.35, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-5-chloro-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-2H-pyran-5-ylidene]ethylidene]-5-chloro-3,3-dimethylindol-1-yl]hexanoic acid is sourced from PubChem (CID 171626749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).