6-[(1E,3Z,5E)-1-[3-butyl-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid;bis(sulfur trioxide)

C50H56N3O23S7+ — CID 158702462

About 6-[(1E,3Z,5E)-1-[3-butyl-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid;bis(sulfur trioxide)

6-[(1E,3Z,5E)-1-[3-butyl-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid;bis(sulfur trioxide) (PubChem CID 158702462) has the molecular formula C50H56N3O23S7+ and a molecular weight of 1291.46 g/mol. Its IUPAC name is 6-[(1E,3Z,5E)-1-[3-butyl-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 6-[(1E,3Z,5E)-1-[3-butyl-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid;bis(sulfur trioxide)
• PubChem CID: 158702462
• Molecular Formula: C50H56N3O23S7+
• Molecular Weight: 1291.46 g/mol
• Exact Mass: 1290.13
• IUPAC Name: 6-[(1E,3Z,5E)-1-[3-butyl-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid;bis(sulfur trioxide)
• SMILES: CCCC[N+]1=C(/C=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCC)c2ccc(C(=O)O)cn2)C(C)(CCCS(=O)(=O)O)c2c1ccc1ccc(S(=O)(=O)O)cc21.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C50H55N3O17S5.2O3S/c1-5-7-24-52-41-18-12-32-10-15-35(73(62,63)64)28-38(32)46(41)50(4,23-8-26-71(56,57)58)45(52)21-14-33(40-17-11-34(31-51-40)48(54)55)13-20-44-49(3,22-6-2)47-39-29-36(74(65,66)67)30-43(75(68,69)70)37(39)16-19-42(47)53(44)25-9-27-72(59,60)61;2*1-4(2)3/h10-21,28-31H,5-9,22-27H2,1-4H3,(H5-,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70);;/p+1
• InChIKey: NOINPJVVLBNZCQ-UHFFFAOYSA-O
• XLogP: 6.02
• TPSA: 430.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1291.46
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 6-[(1E,3Z,5E)-1-[3-butyl-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid;bis(sulfur trioxide)?

The IUPAC name of 6-[(1E,3Z,5E)-1-[3-butyl-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid;bis(sulfur trioxide) (CID 158702462) is 6-[(1E,3Z,5E)-1-[3-butyl-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid;bis(sulfur trioxide).

What is the SMILES notation for 6-[(1E,3Z,5E)-1-[3-butyl-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid;bis(sulfur trioxide)?

The canonical SMILES for 6-[(1E,3Z,5E)-1-[3-butyl-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid;bis(sulfur trioxide) is CCCC[N+]1=C(/C=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCC)c2ccc(C(=O)O)cn2)C(C)(CCCS(=O)(=O)O)c2c1ccc1ccc(S(=O)(=O)O)cc21.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 6-[(1E,3Z,5E)-1-[3-butyl-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid;bis(sulfur trioxide)?

The InChIKey is NOINPJVVLBNZCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H55N3O17S5.2O3S/c1-5-7-24-52-41-18-12-32-10-15-35(73(62,63)64)28-38(32)46(41)50(4,23-8-26-71(56,57)58)45(52)21-14-33(40-17-11-34(31-51-40)48(54)55)13-20-44-49(3,22-6-2)47-39-29-36(74(65,66)67)30-43(75(68,69)70)37(39)16-19-42(47)53(44)25-9-27-72(59,60)61;2*1-4(2)3/h10-21,28-31H,5-9,22-27H2,1-4H3,(H5-,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70);;/p+1.

What are the key properties of 6-[(1E,3Z,5E)-1-[3-butyl-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid;bis(sulfur trioxide)?

6-[(1E,3Z,5E)-1-[3-butyl-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid;bis(sulfur trioxide) has a molecular weight of 1291.46 g/mol, XLogP of 6.02, 21 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1E,3Z,5E)-1-[3-butyl-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid;bis(sulfur trioxide) is sourced from PubChem (CID 158702462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).