6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl]hexanoic acid

C39H49N2O11S3+ — CID 88955430

About 6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl]hexanoic acid

6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl]hexanoic acid (PubChem CID 88955430) has the molecular formula C39H49N2O11S3+ and a molecular weight of 818.02 g/mol. Its IUPAC name is 6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl]hexanoic acid
• PubChem CID: 88955430
• Molecular Formula: C39H49N2O11S3+
• Molecular Weight: 818.02 g/mol
• Exact Mass: 817.25
• IUPAC Name: 6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl]hexanoic acid
• SMILES: CC1(CCCCCC(=O)O)C(/C=C/C=C/C=C2/N3CCCc4ccc(S(=O)(=O)O)c(c43)C2(C)CCCCS(=O)(=O)O)=[N+]2CCCc3ccc(S(=O)(=O)O)c1c32
• InChI: InChI=1S/C39H48N2O11S3/c1-38(22-8-4-7-17-33(42)43)31(40-24-11-13-27-18-20-29(54(47,48)49)34(38)36(27)40)15-5-3-6-16-32-39(2,23-9-10-26-53(44,45)46)35-30(55(50,51)52)21-19-28-14-12-25-41(32)37(28)35/h3,5-6,15-16,18-21H,4,7-14,17,22-26H2,1-2H3,(H3-,42,43,44,45,46,47,48,49,50,51,52)/p+1
• InChIKey: BWJSGCAMSCRZRS-UHFFFAOYSA-O
• XLogP: 6.30
• TPSA: 206.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.02
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl]hexanoic acid?

The IUPAC name of 6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl]hexanoic acid (CID 88955430) is 6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl]hexanoic acid.

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

The canonical SMILES for 6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl]hexanoic acid is CC1(CCCCCC(=O)O)C(/C=C/C=C/C=C2/N3CCCc4ccc(S(=O)(=O)O)c(c43)C2(C)CCCCS(=O)(=O)O)=[N+]2CCCc3ccc(S(=O)(=O)O)c1c32.

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

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

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

6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl]hexanoic acid has a molecular weight of 818.02 g/mol, XLogP of 6.30, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl]hexanoic acid is sourced from PubChem (CID 88955430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).