[2-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium

C49H60N3O12S+ — CID 123459728

About [2-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium

[2-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium (PubChem CID 123459728) has the molecular formula C49H60N3O12S+ and a molecular weight of 915.09 g/mol. Its IUPAC name is [2-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium.

Molecular Properties

• Compound Name: [2-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium
• PubChem CID: 123459728
• Molecular Formula: C49H60N3O12S+
• Molecular Weight: 915.09 g/mol
• Exact Mass: 914.39
• IUPAC Name: [2-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium
• SMILES: COCCOCC[N+](CCOCCOC)=c1ccc2c(-c3ccccc3)c(C)c(C=CC=C3N(CCCCCC(=O)On4c(O)ccc4O)c4ccc(S(=O)(=O)O)cc4C3(C)C)oc-2c1
• InChI: InChI=1S/C49H59N3O12S/c1-35-42(63-43-33-37(18-20-39(43)48(35)36-13-8-6-9-14-36)50(25-27-61-31-29-59-4)26-28-62-32-30-60-5)15-12-16-44-49(2,3)40-34-38(65(56,57)58)19-21-41(40)51(44)24-11-7-10-17-47(55)64-52-45(53)22-23-46(52)54/h6,8-9,12-16,18-23,33-34H,7,10-11,17,24-32H2,1-5H3,(H2-,53,54,56,57,58)/p+1
• InChIKey: ISMWBHVATOBRPM-UHFFFAOYSA-O
• XLogP: 6.83
• TPSA: 182.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.09
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 [2-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium?

The IUPAC name of [2-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium (CID 123459728) is [2-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium.

What is the SMILES notation for [2-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium?

The canonical SMILES for [2-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium is COCCOCC[N+](CCOCCOC)=c1ccc2c(-c3ccccc3)c(C)c(C=CC=C3N(CCCCCC(=O)On4c(O)ccc4O)c4ccc(S(=O)(=O)O)cc4C3(C)C)oc-2c1.

What is the InChIKey of [2-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium?

The InChIKey is ISMWBHVATOBRPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H59N3O12S/c1-35-42(63-43-33-37(18-20-39(43)48(35)36-13-8-6-9-14-36)50(25-27-61-31-29-59-4)26-28-62-32-30-60-5)15-12-16-44-49(2,3)40-34-38(65(56,57)58)19-21-41(40)51(44)24-11-7-10-17-47(55)64-52-45(53)22-23-46(52)54/h6,8-9,12-16,18-23,33-34H,7,10-11,17,24-32H2,1-5H3,(H2-,53,54,56,57,58)/p+1.

What are the key properties of [2-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium?

[2-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium has a molecular weight of 915.09 g/mol, XLogP of 6.83, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium is sourced from PubChem (CID 123459728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).