6-[3-methyl-2-[5-[9-methyl-7-sulfo-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl]penta-2,4-dienylidene]-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoic acid

C39H48N2O11S3 — CID 75628149

About 6-[3-methyl-2-[5-[9-methyl-7-sulfo-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl]penta-2,4-dienylidene]-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoic acid

6-[3-methyl-2-[5-[9-methyl-7-sulfo-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl]penta-2,4-dienylidene]-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoic acid (PubChem CID 75628149) has the molecular formula C39H48N2O11S3 and a molecular weight of 817.02 g/mol. Its IUPAC name is 6-[3-methyl-2-[5-[9-methyl-7-sulfo-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl]penta-2,4-dienylidene]-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[3-methyl-2-[5-[9-methyl-7-sulfo-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl]penta-2,4-dienylidene]-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoic acid
• PubChem CID: 75628149
• Molecular Formula: C39H48N2O11S3
• Molecular Weight: 817.02 g/mol
• Exact Mass: 816.24
• IUPAC Name: 6-[3-methyl-2-[5-[9-methyl-7-sulfo-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl]penta-2,4-dienylidene]-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoic acid
• SMILES: CC1(CCCCS(=O)(=O)O)C(C=CC=CC=C2N3CCCc4ccc(S(=O)(=O)O)c(c43)C2(C)CCCCCC(=O)O)=CN2CCc3ccc(S(=O)(=O)O)c1c32
• InChI: InChI=1S/C39H48N2O11S3/c1-38(21-9-10-25-53(44,45)46)29(26-40-24-20-28-17-19-30(54(47,48)49)34(38)36(28)40)13-5-3-6-14-32-39(2,22-8-4-7-15-33(42)43)35-31(55(50,51)52)18-16-27-12-11-23-41(32)37(27)35/h3,5-6,13-14,16-19,26H,4,7-12,15,20-25H2,1-2H3,(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
• InChIKey: RNWHGEZZMXTGOU-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 206.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.02
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-methyl-2-[5-[9-methyl-7-sulfo-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl]penta-2,4-dienylidene]-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoic acid?

The IUPAC name of 6-[3-methyl-2-[5-[9-methyl-7-sulfo-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl]penta-2,4-dienylidene]-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoic acid (CID 75628149) is 6-[3-methyl-2-[5-[9-methyl-7-sulfo-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl]penta-2,4-dienylidene]-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoic acid.

What is the SMILES notation for 6-[3-methyl-2-[5-[9-methyl-7-sulfo-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl]penta-2,4-dienylidene]-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoic acid?

The canonical SMILES for 6-[3-methyl-2-[5-[9-methyl-7-sulfo-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl]penta-2,4-dienylidene]-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoic acid is CC1(CCCCS(=O)(=O)O)C(C=CC=CC=C2N3CCCc4ccc(S(=O)(=O)O)c(c43)C2(C)CCCCCC(=O)O)=CN2CCc3ccc(S(=O)(=O)O)c1c32.

What is the InChIKey of 6-[3-methyl-2-[5-[9-methyl-7-sulfo-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl]penta-2,4-dienylidene]-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoic acid?

The InChIKey is RNWHGEZZMXTGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N2O11S3/c1-38(21-9-10-25-53(44,45)46)29(26-40-24-20-28-17-19-30(54(47,48)49)34(38)36(28)40)13-5-3-6-14-32-39(2,22-8-4-7-15-33(42)43)35-31(55(50,51)52)18-16-27-12-11-23-41(32)37(27)35/h3,5-6,13-14,16-19,26H,4,7-12,15,20-25H2,1-2H3,(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52).

What are the key properties of 6-[3-methyl-2-[5-[9-methyl-7-sulfo-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl]penta-2,4-dienylidene]-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoic acid?

6-[3-methyl-2-[5-[9-methyl-7-sulfo-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl]penta-2,4-dienylidene]-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoic acid has a molecular weight of 817.02 g/mol, XLogP of 6.51, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-methyl-2-[5-[9-methyl-7-sulfo-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl]penta-2,4-dienylidene]-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoic acid is sourced from PubChem (CID 75628149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).