1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[5-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-5-sulfonic acid

C50H70N3O15S3+ — CID 123489529

About 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[5-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-5-sulfonic acid

1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[5-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-5-sulfonic acid (PubChem CID 123489529) has the molecular formula C50H70N3O15S3+ and a molecular weight of 1049.32 g/mol. Its IUPAC name is 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[5-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[5-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-5-sulfonic acid
• PubChem CID: 123489529
• Molecular Formula: C50H70N3O15S3+
• Molecular Weight: 1049.32 g/mol
• Exact Mass: 1048.40
• IUPAC Name: 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[5-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-5-sulfonic acid
• SMILES: COCCC1(C)C(C=CC=CC=C2N(C(C)(C)CCOC(C)(C)C)c3ccc(S(=O)(=O)OC)cc3C2(C)CCCS(=O)(=O)OC)=[N+](CCCCCC(=O)On2c(O)ccc2O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C50H69N3O15S3/c1-47(2,3)67-32-28-48(4,5)52-41-24-22-37(71(62,63)66-10)35-39(41)49(6,27-17-33-69(57,58)65-9)43(52)19-14-11-13-18-42-50(7,29-31-64-8)38-34-36(70(59,60)61)21-23-40(38)51(42)30-16-12-15-20-46(56)68-53-44(54)25-26-45(53)55/h11,13-14,18-19,21-26,34-35H,12,15-17,20,27-33H2,1-10H3,(H2-,54,55,59,60,61)/p+1
• InChIKey: XKGIFYCEFVPPLV-UHFFFAOYSA-O
• XLogP: 7.60
• TPSA: 237.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.32
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[5-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-5-sulfonic acid?

The IUPAC name of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[5-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-5-sulfonic acid (CID 123489529) is 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[5-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-5-sulfonic acid.

What is the SMILES notation for 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[5-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-5-sulfonic acid?

The canonical SMILES for 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[5-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-5-sulfonic acid is COCCC1(C)C(C=CC=CC=C2N(C(C)(C)CCOC(C)(C)C)c3ccc(S(=O)(=O)OC)cc3C2(C)CCCS(=O)(=O)OC)=[N+](CCCCCC(=O)On2c(O)ccc2O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[5-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-5-sulfonic acid?

The InChIKey is XKGIFYCEFVPPLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H69N3O15S3/c1-47(2,3)67-32-28-48(4,5)52-41-24-22-37(71(62,63)66-10)35-39(41)49(6,27-17-33-69(57,58)65-9)43(52)19-14-11-13-18-42-50(7,29-31-64-8)38-34-36(70(59,60)61)21-23-40(38)51(42)30-16-12-15-20-46(56)68-53-44(54)25-26-45(53)55/h11,13-14,18-19,21-26,34-35H,12,15-17,20,27-33H2,1-10H3,(H2-,54,55,59,60,61)/p+1.

What are the key properties of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[5-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-5-sulfonic acid?

1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[5-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-5-sulfonic acid has a molecular weight of 1049.32 g/mol, XLogP of 7.60, 25 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[5-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 123489529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).