1-[6-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-6-oxohexyl]-2-[3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

C50H70N5O9S+ — CID 89308946

About 1-[6-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-6-oxohexyl]-2-[3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

1-[6-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-6-oxohexyl]-2-[3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (PubChem CID 89308946) has the molecular formula C50H70N5O9S+ and a molecular weight of 917.20 g/mol. Its IUPAC name is 1-[6-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-6-oxohexyl]-2-[3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-6-oxohexyl]-2-[3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
• PubChem CID: 89308946
• Molecular Formula: C50H70N5O9S+
• Molecular Weight: 917.20 g/mol
• Exact Mass: 916.49
• IUPAC Name: 1-[6-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-6-oxohexyl]-2-[3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
• SMILES: COCCOCCNC(=O)CCCCCN1C(=CC=CC2=[N+](CCCCCC(=O)NCCCCCN3C(=O)C=CC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C50H69N5O9S/c1-37-21-23-41-39(35-37)49(2,3)43(53(41)29-13-8-11-20-46(57)52-28-32-64-34-33-63-6)17-16-18-44-50(4,5)40-36-38(65(60,61)62)22-24-42(40)54(44)30-14-7-10-19-45(56)51-27-12-9-15-31-55-47(58)25-26-48(55)59/h16-18,21-26,35-36H,7-15,19-20,27-34H2,1-6H3,(H2-,51,52,56,57,60,61,62)/p+1
• InChIKey: GCQMOJINZAGLSR-UHFFFAOYSA-O
• XLogP: 6.97
• TPSA: 174.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.20
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 1-[6-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-6-oxohexyl]-2-[3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The IUPAC name of 1-[6-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-6-oxohexyl]-2-[3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (CID 89308946) is 1-[6-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-6-oxohexyl]-2-[3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

What is the SMILES notation for 1-[6-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-6-oxohexyl]-2-[3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The canonical SMILES for 1-[6-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-6-oxohexyl]-2-[3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is COCCOCCNC(=O)CCCCCN1C(=CC=CC2=[N+](CCCCCC(=O)NCCCCCN3C(=O)C=CC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of 1-[6-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-6-oxohexyl]-2-[3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The InChIKey is GCQMOJINZAGLSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H69N5O9S/c1-37-21-23-41-39(35-37)49(2,3)43(53(41)29-13-8-11-20-46(57)52-28-32-64-34-33-63-6)17-16-18-44-50(4,5)40-36-38(65(60,61)62)22-24-42(40)54(44)30-14-7-10-19-45(56)51-27-12-9-15-31-55-47(58)25-26-48(55)59/h16-18,21-26,35-36H,7-15,19-20,27-34H2,1-6H3,(H2-,51,52,56,57,60,61,62)/p+1.

What are the key properties of 1-[6-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-6-oxohexyl]-2-[3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

1-[6-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-6-oxohexyl]-2-[3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid has a molecular weight of 917.20 g/mol, XLogP of 6.97, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-6-oxohexyl]-2-[3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 89308946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).