4-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-2-[7-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C45H63N4O12S2+ — CID 54089016

About 4-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-2-[7-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-2-[7-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 54089016) has the molecular formula C45H63N4O12S2+ and a molecular weight of 916.15 g/mol. Its IUPAC name is 4-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-2-[7-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-2-[7-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 54089016
• Molecular Formula: C45H63N4O12S2+
• Molecular Weight: 916.15 g/mol
• Exact Mass: 915.39
• IUPAC Name: 4-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-2-[7-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(CC(=O)NCC(O)CO)cc3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc(CC(=O)NCC(O)CO)cc21
• InChI: InChI=1S/C45H62N4O12S2/c1-44(2)36-24-32(26-42(54)46-28-34(52)30-50)16-18-38(36)48(20-10-12-22-62(56,57)58)40(44)14-8-6-5-7-9-15-41-45(3,4)37-25-33(27-43(55)47-29-35(53)31-51)17-19-39(37)49(41)21-11-13-23-63(59,60)61/h5-9,14-19,24-25,34-35,50-53H,10-13,20-23,26-31H2,1-4H3,(H3-,46,47,54,55,56,57,58,59,60,61)/p+1
• InChIKey: MSNUYEKXKVZUQV-UHFFFAOYSA-O
• XLogP: 2.77
• TPSA: 254.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.15
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-2-[7-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-2-[7-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 54089016) is 4-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-2-[7-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-2-[7-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-2-[7-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(CC(=O)NCC(O)CO)cc3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc(CC(=O)NCC(O)CO)cc21.

What is the InChIKey of 4-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-2-[7-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is MSNUYEKXKVZUQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H62N4O12S2/c1-44(2)36-24-32(26-42(54)46-28-34(52)30-50)16-18-38(36)48(20-10-12-22-62(56,57)58)40(44)14-8-6-5-7-9-15-41-45(3,4)37-25-33(27-43(55)47-29-35(53)31-51)17-19-39(37)49(41)21-11-13-23-63(59,60)61/h5-9,14-19,24-25,34-35,50-53H,10-13,20-23,26-31H2,1-4H3,(H3-,46,47,54,55,56,57,58,59,60,61)/p+1.

What are the key properties of 4-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-2-[7-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

4-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-2-[7-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 916.15 g/mol, XLogP of 2.77, 24 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-2-[7-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 54089016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).