4-[4-[[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid

C55H54N3O14S2+ — CID 72530920

About 4-[4-[[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid

4-[4-[[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid (PubChem CID 72530920) has the molecular formula C55H54N3O14S2+ and a molecular weight of 1045.18 g/mol. Its IUPAC name is 4-[4-[[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 72530920
• Molecular Formula: C55H54N3O14S2+
• Molecular Weight: 1045.18 g/mol
• Exact Mass: 1044.30
• IUPAC Name: 4-[4-[[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
• SMILES: CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCc3c(O)ccc4c(-c5ccc(C(=O)O)cc5C(=O)O)c5ccc(=O)cc-5oc34)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(SOOO)ccc21
• InChI: InChI=1S/C55H53N3O14S2/c1-6-57-43-23-18-34(73-72-71-66)29-41(43)54(2,3)47(57)13-9-7-10-14-48-55(4,5)42-30-35(74(67,68)69)19-24-44(42)58(48)26-12-8-11-15-49(61)56-31-40-45(60)25-22-38-50(37-21-17-33(59)28-46(37)70-51(38)40)36-20-16-32(52(62)63)27-39(36)53(64)65/h7,9-10,13-14,16-25,27-30H,6,8,11-12,15,26,31H2,1-5H3,(H5-,56,59,60,61,62,63,64,65,66,67,68,69)/p+1
• InChIKey: SEFXVDCHGIVLGB-UHFFFAOYSA-O
• XLogP: 10.41
• TPSA: 253.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1045.18
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 4-[4-[[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid (CID 72530920) is 4-[4-[[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 4-[4-[[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 4-[4-[[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCc3c(O)ccc4c(-c5ccc(C(=O)O)cc5C(=O)O)c5ccc(=O)cc-5oc34)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(SOOO)ccc21.

What is the InChIKey of 4-[4-[[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is SEFXVDCHGIVLGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H53N3O14S2/c1-6-57-43-23-18-34(73-72-71-66)29-41(43)54(2,3)47(57)13-9-7-10-14-48-55(4,5)42-30-35(74(67,68)69)19-24-44(42)58(48)26-12-8-11-15-49(61)56-31-40-45(60)25-22-38-50(37-21-17-33(59)28-46(37)70-51(38)40)36-20-16-32(52(62)63)27-39(36)53(64)65/h7,9-10,13-14,16-25,27-30H,6,8,11-12,15,26,31H2,1-5H3,(H5-,56,59,60,61,62,63,64,65,66,67,68,69)/p+1.

What are the key properties of 4-[4-[[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?

4-[4-[[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 1045.18 g/mol, XLogP of 10.41, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 72530920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).