ethene;[2-[2-[[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonic acid

C34H35N2O4S3+ — CID 91334356

About ethene;[2-[2-[[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonic acid

ethene;[2-[2-[[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonic acid (PubChem CID 91334356) has the molecular formula C34H35N2O4S3+ and a molecular weight of 631.87 g/mol. Its IUPAC name is ethene;[2-[2-[[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: ethene;[2-[2-[[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonic acid
• PubChem CID: 91334356
• Molecular Formula: C34H35N2O4S3+
• Molecular Weight: 631.87 g/mol
• Exact Mass: 631.18
• IUPAC Name: ethene;[2-[2-[[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonic acid
• SMILES: C=C.C=C.CCC(=Cc1sc2ccc3ccccc3c2[n+]1CS(=O)(=O)O)C=C1Sc2ccc3ccccc3c2N1CCO
• InChI: InChI=1S/C30H26N2O4S3.2C2H4/c1-2-20(17-27-31(15-16-33)29-23-9-5-3-7-21(23)11-13-25(29)37-27)18-28-32(19-39(34,35)36)30-24-10-6-4-8-22(24)12-14-26(30)38-28;2*1-2/h3-14,17-18,33H,2,15-16,19H2,1H3;2*1-2H2/p+1
• InChIKey: HWDBYJPGWWHDPX-UHFFFAOYSA-O
• XLogP: 8.18
• TPSA: 81.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.87
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 ethene;[2-[2-[[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonic acid?

The IUPAC name of ethene;[2-[2-[[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonic acid (CID 91334356) is ethene;[2-[2-[[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonic acid.

What is the SMILES notation for ethene;[2-[2-[[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonic acid?

The canonical SMILES for ethene;[2-[2-[[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonic acid is C=C.C=C.CCC(=Cc1sc2ccc3ccccc3c2[n+]1CS(=O)(=O)O)C=C1Sc2ccc3ccccc3c2N1CCO.

What is the InChIKey of ethene;[2-[2-[[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonic acid?

The InChIKey is HWDBYJPGWWHDPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H26N2O4S3.2C2H4/c1-2-20(17-27-31(15-16-33)29-23-9-5-3-7-21(23)11-13-25(29)37-27)18-28-32(19-39(34,35)36)30-24-10-6-4-8-22(24)12-14-26(30)38-28;2*1-2/h3-14,17-18,33H,2,15-16,19H2,1H3;2*1-2H2/p+1.

What are the key properties of ethene;[2-[2-[[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonic acid?

ethene;[2-[2-[[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonic acid has a molecular weight of 631.87 g/mol, XLogP of 8.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethene;[2-[2-[[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonic acid is sourced from PubChem (CID 91334356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).