4-[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]butane-1-sulfonic acid

C34H36ClN4O7S2+ — CID 59098775

IUPAC4-[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]butane-1-sulfonic acid
SMILESCCN1C(=CC=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CCCCS(=O)(=O)O)N(CCCCS(=O)(=O)O)c2cc(C#N)c(Cl)cc21
InChIInChI=1S/C34H35ClN4O7S2/c1-2-37-30-23-28(35)27(24-36)22-29(30)38(17-6-8-19-47(40,41)42)33(37)13-10-14-34-39(18-7-9-20-48(43,44)45)31-21-26(15-16-32(31)46-34)25-11-4-3-5-12-25/h3-5,10-16,21-23H,2,6-9,17-20H2,1H3,(H-,40,41,42,43,44,45)/p+1
InChIKeyLYJSSXJNABUCRX-UHFFFAOYSA-O
MW712.27 g/mol
LogP6.45
Rot. Bonds14

About 4-[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]butane-1-sulfonic acid

4-[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]butane-1-sulfonic acid (PubChem CID 59098775) has the molecular formula C34H36ClN4O7S2+ and a molecular weight of 712.27 g/mol. Its IUPAC name is 4-[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]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[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]butane-1-sulfonic acid
PubChem CID59098775
Molecular FormulaC34H36ClN4O7S2+
Molecular Weight712.27 g/mol
Exact Mass711.17
IUPAC Name4-[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]butane-1-sulfonic acid
SMILESCCN1C(=CC=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CCCCS(=O)(=O)O)N(CCCCS(=O)(=O)O)c2cc(C#N)c(Cl)cc21
InChIInChI=1S/C34H35ClN4O7S2/c1-2-37-30-23-28(35)27(24-36)22-29(30)38(17-6-8-19-47(40,41)42)33(37)13-10-14-34-39(18-7-9-20-48(43,44)45)31-21-26(15-16-32(31)46-34)25-11-4-3-5-12-25/h3-5,10-16,21-23H,2,6-9,17-20H2,1H3,(H-,40,41,42,43,44,45)/p+1
InChIKeyLYJSSXJNABUCRX-UHFFFAOYSA-O
XLogP6.45
TPSA156.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.27
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[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]butane-1-sulfonic acid?
The IUPAC name of 4-[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]butane-1-sulfonic acid (CID 59098775) is 4-[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]butane-1-sulfonic acid.
What is the SMILES notation for 4-[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]butane-1-sulfonic acid?
The canonical SMILES for 4-[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]butane-1-sulfonic acid is CCN1C(=CC=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CCCCS(=O)(=O)O)N(CCCCS(=O)(=O)O)c2cc(C#N)c(Cl)cc21.
What is the InChIKey of 4-[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]butane-1-sulfonic acid?
The InChIKey is LYJSSXJNABUCRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H35ClN4O7S2/c1-2-37-30-23-28(35)27(24-36)22-29(30)38(17-6-8-19-47(40,41)42)33(37)13-10-14-34-39(18-7-9-20-48(43,44)45)31-21-26(15-16-32(31)46-34)25-11-4-3-5-12-25/h3-5,10-16,21-23H,2,6-9,17-20H2,1H3,(H-,40,41,42,43,44,45)/p+1.
What are the key properties of 4-[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]butane-1-sulfonic acid?
4-[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]butane-1-sulfonic acid has a molecular weight of 712.27 g/mol, XLogP of 6.45, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]butane-1-sulfonic acid is sourced from PubChem (CID 59098775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).