[5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate;N,N-diethylethanamine

C37H44ClN5O7S2 — CID 90926924

About [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate;N,N-diethylethanamine

[5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate;N,N-diethylethanamine (PubChem CID 90926924) has the molecular formula C37H44ClN5O7S2 and a molecular weight of 770.37 g/mol. Its IUPAC name is [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate;N,N-diethylethanamine.

Molecular Properties

• Compound Name: [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate;N,N-diethylethanamine
• PubChem CID: 90926924
• Molecular Formula: C37H44ClN5O7S2
• Molecular Weight: 770.37 g/mol
• Exact Mass: 769.24
• IUPAC Name: [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate;N,N-diethylethanamine
• SMILES: CCN(CC)CC.CCN1C(=CC=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CCCCS(=O)(=O)O)N(CS(=O)(=O)[O-])c2cc(C#N)c(Cl)cc21
• InChI: InChI=1S/C31H29ClN4O7S2.C6H15N/c1-2-34-27-19-25(32)24(20-33)18-26(27)36(21-45(40,41)42)30(34)11-8-12-31-35(15-6-7-16-44(37,38)39)28-17-23(13-14-29(28)43-31)22-9-4-3-5-10-22;1-4-7(5-2)6-3/h3-5,8-14,17-19H,2,6-7,15-16,21H2,1H3,(H-,37,38,39,40,41,42);4-6H2,1-3H3
• InChIKey: GEVWRFVAYQWXAU-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 162.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.37
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate;N,N-diethylethanamine?

The IUPAC name of [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate;N,N-diethylethanamine (CID 90926924) is [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate;N,N-diethylethanamine.

What is the SMILES notation for [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate;N,N-diethylethanamine?

The canonical SMILES for [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate;N,N-diethylethanamine is CCN(CC)CC.CCN1C(=CC=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CCCCS(=O)(=O)O)N(CS(=O)(=O)[O-])c2cc(C#N)c(Cl)cc21.

What is the InChIKey of [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate;N,N-diethylethanamine?

The InChIKey is GEVWRFVAYQWXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O7S2.C6H15N/c1-2-34-27-19-25(32)24(20-33)18-26(27)36(21-45(40,41)42)30(34)11-8-12-31-35(15-6-7-16-44(37,38)39)28-17-23(13-14-29(28)43-31)22-9-4-3-5-10-22;1-4-7(5-2)6-3/h3-5,8-14,17-19H,2,6-7,15-16,21H2,1H3,(H-,37,38,39,40,41,42);4-6H2,1-3H3.

What are the key properties of [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate;N,N-diethylethanamine?

[5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate;N,N-diethylethanamine has a molecular weight of 770.37 g/mol, XLogP of 6.63, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate;N,N-diethylethanamine is sourced from PubChem (CID 90926924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).