2-[1-methyl-1-prop-2-enyl-2-[[3-(2-sulfoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]benzo[e]indol-3-yl]ethanesulfonic acid

C32H31N2O7S2+ — CID 76681209

About 2-[1-methyl-1-prop-2-enyl-2-[[3-(2-sulfoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]benzo[e]indol-3-yl]ethanesulfonic acid

2-[1-methyl-1-prop-2-enyl-2-[[3-(2-sulfoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]benzo[e]indol-3-yl]ethanesulfonic acid (PubChem CID 76681209) has the molecular formula C32H31N2O7S2+ and a molecular weight of 619.74 g/mol. Its IUPAC name is 2-[1-methyl-1-prop-2-enyl-2-[[3-(2-sulfoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]benzo[e]indol-3-yl]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[1-methyl-1-prop-2-enyl-2-[[3-(2-sulfoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]benzo[e]indol-3-yl]ethanesulfonic acid
• PubChem CID: 76681209
• Molecular Formula: C32H31N2O7S2+
• Molecular Weight: 619.74 g/mol
• Exact Mass: 619.16
• IUPAC Name: 2-[1-methyl-1-prop-2-enyl-2-[[3-(2-sulfoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]benzo[e]indol-3-yl]ethanesulfonic acid
• SMILES: C=CCC1(C)C(=Cc2oc3c4ccccc4ccc3[n+]2CCS(=O)(=O)O)N(CCS(=O)(=O)O)c2ccc3ccccc3c21
• InChI: InChI=1S/C32H30N2O7S2/c1-3-16-32(2)28(33(17-19-42(35,36)37)26-14-12-22-8-4-6-10-24(22)30(26)32)21-29-34(18-20-43(38,39)40)27-15-13-23-9-5-7-11-25(23)31(27)41-29/h3-15,21H,1,16-20H2,2H3,(H-,35,36,37,38,39,40)/p+1
• InChIKey: ZTXYRRGCAXXCJS-UHFFFAOYSA-O
• XLogP: 5.50
• TPSA: 129.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.74
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[1-methyl-1-prop-2-enyl-2-[[3-(2-sulfoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]benzo[e]indol-3-yl]ethanesulfonic acid?

The IUPAC name of 2-[1-methyl-1-prop-2-enyl-2-[[3-(2-sulfoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]benzo[e]indol-3-yl]ethanesulfonic acid (CID 76681209) is 2-[1-methyl-1-prop-2-enyl-2-[[3-(2-sulfoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]benzo[e]indol-3-yl]ethanesulfonic acid.

What is the SMILES notation for 2-[1-methyl-1-prop-2-enyl-2-[[3-(2-sulfoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]benzo[e]indol-3-yl]ethanesulfonic acid?

The canonical SMILES for 2-[1-methyl-1-prop-2-enyl-2-[[3-(2-sulfoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]benzo[e]indol-3-yl]ethanesulfonic acid is C=CCC1(C)C(=Cc2oc3c4ccccc4ccc3[n+]2CCS(=O)(=O)O)N(CCS(=O)(=O)O)c2ccc3ccccc3c21.

What is the InChIKey of 2-[1-methyl-1-prop-2-enyl-2-[[3-(2-sulfoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]benzo[e]indol-3-yl]ethanesulfonic acid?

The InChIKey is ZTXYRRGCAXXCJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H30N2O7S2/c1-3-16-32(2)28(33(17-19-42(35,36)37)26-14-12-22-8-4-6-10-24(22)30(26)32)21-29-34(18-20-43(38,39)40)27-15-13-23-9-5-7-11-25(23)31(27)41-29/h3-15,21H,1,16-20H2,2H3,(H-,35,36,37,38,39,40)/p+1.

What are the key properties of 2-[1-methyl-1-prop-2-enyl-2-[[3-(2-sulfoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]benzo[e]indol-3-yl]ethanesulfonic acid?

2-[1-methyl-1-prop-2-enyl-2-[[3-(2-sulfoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]benzo[e]indol-3-yl]ethanesulfonic acid has a molecular weight of 619.74 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-methyl-1-prop-2-enyl-2-[[3-(2-sulfoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]benzo[e]indol-3-yl]ethanesulfonic acid is sourced from PubChem (CID 76681209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).