3-[2-[(E,3E)-3-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)butyl]benzimidazol-2-ylidene]prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

C30H32Cl2N3O6S3+ — CID 59902778

About 3-[2-[(E,3E)-3-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)butyl]benzimidazol-2-ylidene]prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[(E,3E)-3-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)butyl]benzimidazol-2-ylidene]prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 59902778) has the molecular formula C30H32Cl2N3O6S3+ and a molecular weight of 697.71 g/mol. Its IUPAC name is 3-[2-[(E,3E)-3-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)butyl]benzimidazol-2-ylidene]prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(E,3E)-3-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)butyl]benzimidazol-2-ylidene]prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 59902778
• Molecular Formula: C30H32Cl2N3O6S3+
• Molecular Weight: 697.71 g/mol
• Exact Mass: 696.08
• IUPAC Name: 3-[2-[(E,3E)-3-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)butyl]benzimidazol-2-ylidene]prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CCN1/C(=C\C=C\c2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)O)N(CCC(C)SOOO)c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C30H31Cl2N3O6S3/c1-3-33-25-18-23(31)24(32)19-26(25)34(16-14-20(2)43-41-40-36)28(33)10-6-11-29-35(15-7-17-44(37,38)39)30-22-9-5-4-8-21(22)12-13-27(30)42-29/h4-6,8-13,18-20H,3,7,14-17H2,1-2H3,(H-,36,37,38,39)/p+1
• InChIKey: AIBKBHNTPVNFQU-UHFFFAOYSA-O
• XLogP: 7.98
• TPSA: 103.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.71
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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 3-[2-[(E,3E)-3-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)butyl]benzimidazol-2-ylidene]prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(E,3E)-3-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)butyl]benzimidazol-2-ylidene]prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (CID 59902778) is 3-[2-[(E,3E)-3-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)butyl]benzimidazol-2-ylidene]prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(E,3E)-3-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)butyl]benzimidazol-2-ylidene]prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(E,3E)-3-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)butyl]benzimidazol-2-ylidene]prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is CCN1/C(=C\C=C\c2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)O)N(CCC(C)SOOO)c2cc(Cl)c(Cl)cc21.

What is the InChIKey of 3-[2-[(E,3E)-3-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)butyl]benzimidazol-2-ylidene]prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is AIBKBHNTPVNFQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31Cl2N3O6S3/c1-3-33-25-18-23(31)24(32)19-26(25)34(16-14-20(2)43-41-40-36)28(33)10-6-11-29-35(15-7-17-44(37,38)39)30-22-9-5-4-8-21(22)12-13-27(30)42-29/h4-6,8-13,18-20H,3,7,14-17H2,1-2H3,(H-,36,37,38,39)/p+1.

What are the key properties of 3-[2-[(E,3E)-3-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)butyl]benzimidazol-2-ylidene]prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

3-[2-[(E,3E)-3-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)butyl]benzimidazol-2-ylidene]prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 697.71 g/mol, XLogP of 7.98, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E,3E)-3-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)butyl]benzimidazol-2-ylidene]prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59902778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).