4-[2-[3-[1-(6-ethoxy-6-oxohexyl)-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-yl]butane-1-sulfonic acid

C49H73N4O17S+ — CID 167686039

About 4-[2-[3-[1-(6-ethoxy-6-oxohexyl)-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-yl]butane-1-sulfonic acid

4-[2-[3-[1-(6-ethoxy-6-oxohexyl)-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-yl]butane-1-sulfonic acid (PubChem CID 167686039) has the molecular formula C49H73N4O17S+ and a molecular weight of 1022.20 g/mol. Its IUPAC name is 4-[2-[3-[1-(6-ethoxy-6-oxohexyl)-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[3-[1-(6-ethoxy-6-oxohexyl)-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-yl]butane-1-sulfonic acid
• PubChem CID: 167686039
• Molecular Formula: C49H73N4O17S+
• Molecular Weight: 1022.20 g/mol
• Exact Mass: 1021.47
• IUPAC Name: 4-[2-[3-[1-(6-ethoxy-6-oxohexyl)-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-yl]butane-1-sulfonic acid
• SMILES: CCOC(=O)CCCCC[N+]1=C(C=CC=C2N(CCCCS(=O)(=O)O)c3ccc(C(=O)NCC(O)C(O)C(O)C(O)CO)cc3C2(C)C)C(C)(C)c2cc(C(=O)NCC(O)C(O)C(O)C(O)CO)ccc21
• InChI: InChI=1S/C49H72N4O17S/c1-6-70-41(60)15-8-7-9-20-52-33-18-16-29(46(65)50-25-35(56)42(61)44(63)37(58)27-54)23-31(33)48(2,3)39(52)13-12-14-40-49(4,5)32-24-30(17-19-34(32)53(40)21-10-11-22-71(67,68)69)47(66)51-26-36(57)43(62)45(64)38(59)28-55/h12-14,16-19,23-24,35-38,42-45,54-59,61-64H,6-11,15,20-22,25-28H2,1-5H3,(H2-,50,51,65,66,67,68,69)/p+1
• InChIKey: HPFKOYHIAMUFHZ-UHFFFAOYSA-O
• XLogP: -0.58
• TPSA: 347.42 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.20
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[1-(6-ethoxy-6-oxohexyl)-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[3-[1-(6-ethoxy-6-oxohexyl)-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-yl]butane-1-sulfonic acid (CID 167686039) is 4-[2-[3-[1-(6-ethoxy-6-oxohexyl)-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[3-[1-(6-ethoxy-6-oxohexyl)-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[3-[1-(6-ethoxy-6-oxohexyl)-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-yl]butane-1-sulfonic acid is CCOC(=O)CCCCC[N+]1=C(C=CC=C2N(CCCCS(=O)(=O)O)c3ccc(C(=O)NCC(O)C(O)C(O)C(O)CO)cc3C2(C)C)C(C)(C)c2cc(C(=O)NCC(O)C(O)C(O)C(O)CO)ccc21.

What is the InChIKey of 4-[2-[3-[1-(6-ethoxy-6-oxohexyl)-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-yl]butane-1-sulfonic acid?

The InChIKey is HPFKOYHIAMUFHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H72N4O17S/c1-6-70-41(60)15-8-7-9-20-52-33-18-16-29(46(65)50-25-35(56)42(61)44(63)37(58)27-54)23-31(33)48(2,3)39(52)13-12-14-40-49(4,5)32-24-30(17-19-34(32)53(40)21-10-11-22-71(67,68)69)47(66)51-26-36(57)43(62)45(64)38(59)28-55/h12-14,16-19,23-24,35-38,42-45,54-59,61-64H,6-11,15,20-22,25-28H2,1-5H3,(H2-,50,51,65,66,67,68,69)/p+1.

What are the key properties of 4-[2-[3-[1-(6-ethoxy-6-oxohexyl)-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-yl]butane-1-sulfonic acid?

4-[2-[3-[1-(6-ethoxy-6-oxohexyl)-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-yl]butane-1-sulfonic acid has a molecular weight of 1022.20 g/mol, XLogP of -0.58, 28 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[1-(6-ethoxy-6-oxohexyl)-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 167686039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).