2-[3-[3-[9-[2-(6-chlorohexoxy)ethoxy]-6-oxononyl]-3-methyl-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate

C48H67ClN2O12S3 — CID 76691163

About 2-[3-[3-[9-[2-(6-chlorohexoxy)ethoxy]-6-oxononyl]-3-methyl-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate

2-[3-[3-[9-[2-(6-chlorohexoxy)ethoxy]-6-oxononyl]-3-methyl-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate (PubChem CID 76691163) has the molecular formula C48H67ClN2O12S3 and a molecular weight of 995.72 g/mol. Its IUPAC name is 2-[3-[3-[9-[2-(6-chlorohexoxy)ethoxy]-6-oxononyl]-3-methyl-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate.

Molecular Properties

• Compound Name: 2-[3-[3-[9-[2-(6-chlorohexoxy)ethoxy]-6-oxononyl]-3-methyl-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate
• PubChem CID: 76691163
• Molecular Formula: C48H67ClN2O12S3
• Molecular Weight: 995.72 g/mol
• Exact Mass: 994.35
• IUPAC Name: 2-[3-[3-[9-[2-(6-chlorohexoxy)ethoxy]-6-oxononyl]-3-methyl-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-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)CCCOCCOCCCCCCCl)N2CCCc3ccc(S(=O)(=O)[O-])c1c32
• InChI: InChI=1S/C48H67ClN2O12S3/c1-47(26-7-5-6-18-38(52)19-15-32-63-34-33-62-31-10-4-3-9-28-49)41(50-29-13-16-36-22-24-39(65(56,57)58)43(47)45(36)50)20-12-21-42-48(2,27-8-11-35-64(53,54)55)44-40(66(59,60)61)25-23-37-17-14-30-51(42)46(37)44/h12,20-25H,3-11,13-19,26-35H2,1-2H3,(H2-,53,54,55,56,57,58,59,60,61)
• InChIKey: OXCQJNOUFWMTMW-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 207.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.72
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
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': 'alkyl_halide', '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 2-[3-[3-[9-[2-(6-chlorohexoxy)ethoxy]-6-oxononyl]-3-methyl-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate?

The IUPAC name of 2-[3-[3-[9-[2-(6-chlorohexoxy)ethoxy]-6-oxononyl]-3-methyl-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate (CID 76691163) is 2-[3-[3-[9-[2-(6-chlorohexoxy)ethoxy]-6-oxononyl]-3-methyl-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate.

What is the SMILES notation for 2-[3-[3-[9-[2-(6-chlorohexoxy)ethoxy]-6-oxononyl]-3-methyl-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate?

The canonical SMILES for 2-[3-[3-[9-[2-(6-chlorohexoxy)ethoxy]-6-oxononyl]-3-methyl-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-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)CCCOCCOCCCCCCCl)N2CCCc3ccc(S(=O)(=O)[O-])c1c32.

What is the InChIKey of 2-[3-[3-[9-[2-(6-chlorohexoxy)ethoxy]-6-oxononyl]-3-methyl-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate?

The InChIKey is OXCQJNOUFWMTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H67ClN2O12S3/c1-47(26-7-5-6-18-38(52)19-15-32-63-34-33-62-31-10-4-3-9-28-49)41(50-29-13-16-36-22-24-39(65(56,57)58)43(47)45(36)50)20-12-21-42-48(2,27-8-11-35-64(53,54)55)44-40(66(59,60)61)25-23-37-17-14-30-51(42)46(37)44/h12,20-25H,3-11,13-19,26-35H2,1-2H3,(H2-,53,54,55,56,57,58,59,60,61).

What are the key properties of 2-[3-[3-[9-[2-(6-chlorohexoxy)ethoxy]-6-oxononyl]-3-methyl-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate?

2-[3-[3-[9-[2-(6-chlorohexoxy)ethoxy]-6-oxononyl]-3-methyl-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate has a molecular weight of 995.72 g/mol, XLogP of 8.49, 28 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[9-[2-(6-chlorohexoxy)ethoxy]-6-oxononyl]-3-methyl-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate is sourced from PubChem (CID 76691163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).