2-hydroxy-5-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxybenzoic acid

C39H41N2O4+ — CID 10842442

About 2-hydroxy-5-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxybenzoic acid

2-hydroxy-5-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxybenzoic acid (PubChem CID 10842442) has the molecular formula C39H41N2O4+ and a molecular weight of 601.77 g/mol. Its IUPAC name is 2-hydroxy-5-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxybenzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-5-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxybenzoic acid
• PubChem CID: 10842442
• Molecular Formula: C39H41N2O4+
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.31
• IUPAC Name: 2-hydroxy-5-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxybenzoic acid
• SMILES: CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Oc2ccc(O)c(C(=O)O)c2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C39H40N2O4/c1-38(2)29-14-7-9-16-31(29)40(5)34(38)22-18-25-12-11-13-26(36(25)45-27-20-21-33(42)28(24-27)37(43)44)19-23-35-39(3,4)30-15-8-10-17-32(30)41(35)6/h7-10,14-24H,11-13H2,1-6H3,(H-,42,43,44)/p+1
• InChIKey: SGCQTJRBCSHHPC-UHFFFAOYSA-O
• XLogP: 8.41
• TPSA: 73.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxybenzoic acid?

The IUPAC name of 2-hydroxy-5-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxybenzoic acid (CID 10842442) is 2-hydroxy-5-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxybenzoic acid.

What is the SMILES notation for 2-hydroxy-5-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxybenzoic acid?

The canonical SMILES for 2-hydroxy-5-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxybenzoic acid is CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Oc2ccc(O)c(C(=O)O)c2)C(C)(C)c2ccccc21.

What is the InChIKey of 2-hydroxy-5-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxybenzoic acid?

The InChIKey is SGCQTJRBCSHHPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H40N2O4/c1-38(2)29-14-7-9-16-31(29)40(5)34(38)22-18-25-12-11-13-26(36(25)45-27-20-21-33(42)28(24-27)37(43)44)19-23-35-39(3,4)30-15-8-10-17-32(30)41(35)6/h7-10,14-24H,11-13H2,1-6H3,(H-,42,43,44)/p+1.

What are the key properties of 2-hydroxy-5-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxybenzoic acid?

2-hydroxy-5-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxybenzoic acid has a molecular weight of 601.77 g/mol, XLogP of 8.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxybenzoic acid is sourced from PubChem (CID 10842442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).