4-[5-chloro-2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]-1-benzothiophen-3-yl]butane-2-sulfonic acid;N,N-diethylethanamine

C30H40Cl2N2O6S4 — CID 91444108

About 4-[5-chloro-2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]-1-benzothiophen-3-yl]butane-2-sulfonic acid;N,N-diethylethanamine

4-[5-chloro-2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]-1-benzothiophen-3-yl]butane-2-sulfonic acid;N,N-diethylethanamine (PubChem CID 91444108) has the molecular formula C30H40Cl2N2O6S4 and a molecular weight of 723.83 g/mol. Its IUPAC name is 4-[5-chloro-2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]-1-benzothiophen-3-yl]butane-2-sulfonic acid;N,N-diethylethanamine.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]-1-benzothiophen-3-yl]butane-2-sulfonic acid;N,N-diethylethanamine
• PubChem CID: 91444108
• Molecular Formula: C30H40Cl2N2O6S4
• Molecular Weight: 723.83 g/mol
• Exact Mass: 722.11
• IUPAC Name: 4-[5-chloro-2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]-1-benzothiophen-3-yl]butane-2-sulfonic acid;N,N-diethylethanamine
• SMILES: CC(CCc1c(C=C2Sc3ccc(Cl)cc3N2CCC(C)S(=O)(=O)O)sc2ccc(Cl)cc12)S(=O)(=O)O.CCN(CC)CC
• InChI: InChI=1S/C24H25Cl2NO6S4.C6H15N/c1-14(36(28,29)30)3-6-18-19-11-16(25)4-7-21(19)34-23(18)13-24-27(10-9-15(2)37(31,32)33)20-12-17(26)5-8-22(20)35-24;1-4-7(5-2)6-3/h4-5,7-8,11-15H,3,6,9-10H2,1-2H3,(H,28,29,30)(H,31,32,33);4-6H2,1-3H3
• InChIKey: DEHHBZJZNAEQSA-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.83
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]-1-benzothiophen-3-yl]butane-2-sulfonic acid;N,N-diethylethanamine?

The IUPAC name of 4-[5-chloro-2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]-1-benzothiophen-3-yl]butane-2-sulfonic acid;N,N-diethylethanamine (CID 91444108) is 4-[5-chloro-2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]-1-benzothiophen-3-yl]butane-2-sulfonic acid;N,N-diethylethanamine.

What is the SMILES notation for 4-[5-chloro-2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]-1-benzothiophen-3-yl]butane-2-sulfonic acid;N,N-diethylethanamine?

The canonical SMILES for 4-[5-chloro-2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]-1-benzothiophen-3-yl]butane-2-sulfonic acid;N,N-diethylethanamine is CC(CCc1c(C=C2Sc3ccc(Cl)cc3N2CCC(C)S(=O)(=O)O)sc2ccc(Cl)cc12)S(=O)(=O)O.CCN(CC)CC.

What is the InChIKey of 4-[5-chloro-2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]-1-benzothiophen-3-yl]butane-2-sulfonic acid;N,N-diethylethanamine?

The InChIKey is DEHHBZJZNAEQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NO6S4.C6H15N/c1-14(36(28,29)30)3-6-18-19-11-16(25)4-7-21(19)34-23(18)13-24-27(10-9-15(2)37(31,32)33)20-12-17(26)5-8-22(20)35-24;1-4-7(5-2)6-3/h4-5,7-8,11-15H,3,6,9-10H2,1-2H3,(H,28,29,30)(H,31,32,33);4-6H2,1-3H3.

What are the key properties of 4-[5-chloro-2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]-1-benzothiophen-3-yl]butane-2-sulfonic acid;N,N-diethylethanamine?

4-[5-chloro-2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]-1-benzothiophen-3-yl]butane-2-sulfonic acid;N,N-diethylethanamine has a molecular weight of 723.83 g/mol, XLogP of 8.34, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]-1-benzothiophen-3-yl]butane-2-sulfonic acid;N,N-diethylethanamine is sourced from PubChem (CID 91444108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).