disodium;2-[3-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate

C37H44N2Na2O11S3 — CID 76691162

About disodium;2-[3-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate

disodium;2-[3-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate (PubChem CID 76691162) has the molecular formula C37H44N2Na2O11S3 and a molecular weight of 834.94 g/mol. Its IUPAC name is disodium;2-[3-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate.

Molecular Properties

• Compound Name: disodium;2-[3-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate
• PubChem CID: 76691162
• Molecular Formula: C37H44N2Na2O11S3
• Molecular Weight: 834.94 g/mol
• Exact Mass: 834.19
• IUPAC Name: disodium;2-[3-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate
• SMILES: CC1(CCCCS(=O)(=O)[O-])C(=CC=CC2=[N+]3CCCc4ccc(S(=O)(=O)[O-])c(c43)C2(C)CCCCCC(=O)O)N2CCCc3ccc(S(=O)(=O)[O-])c1c32.[Na+].[Na+]
• InChI: InChI=1S/C37H46N2O11S3.2Na/c1-36(20-5-3-4-15-31(40)41)29(38-22-9-11-25-16-18-27(52(45,46)47)32(36)34(25)38)13-8-14-30-37(2,21-6-7-24-51(42,43)44)33-28(53(48,49)50)19-17-26-12-10-23-39(30)35(26)33;;/h8,13-14,16-19H,3-7,9-12,15,20-24H2,1-2H3,(H3-,40,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2
• InChIKey: XYTPXHZXGDNKFK-UHFFFAOYSA-L
• XLogP: -1.28
• TPSA: 215.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.94
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 disodium;2-[3-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate?

The IUPAC name of disodium;2-[3-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate (CID 76691162) is disodium;2-[3-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate.

What is the SMILES notation for disodium;2-[3-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate?

The canonical SMILES for disodium;2-[3-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate is CC1(CCCCS(=O)(=O)[O-])C(=CC=CC2=[N+]3CCCc4ccc(S(=O)(=O)[O-])c(c43)C2(C)CCCCCC(=O)O)N2CCCc3ccc(S(=O)(=O)[O-])c1c32.[Na+].[Na+].

What is the InChIKey of disodium;2-[3-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate?

The InChIKey is XYTPXHZXGDNKFK-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H46N2O11S3.2Na/c1-36(20-5-3-4-15-31(40)41)29(38-22-9-11-25-16-18-27(52(45,46)47)32(36)34(25)38)13-8-14-30-37(2,21-6-7-24-51(42,43)44)33-28(53(48,49)50)19-17-26-12-10-23-39(30)35(26)33;;/h8,13-14,16-19H,3-7,9-12,15,20-24H2,1-2H3,(H3-,40,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2.

What are the key properties of disodium;2-[3-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate?

disodium;2-[3-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate has a molecular weight of 834.94 g/mol, XLogP of -1.28, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[3-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate is sourced from PubChem (CID 76691162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).