4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate

C36H38ClN4O7S2- — CID 59063392

IUPAC4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate
SMILESCCC(=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCCS(=O)(=O)[O-])/C=C1\N(CC)c2cc(Cl)c(C#N)cc2N1CCCCS(=O)(=O)[O-]
InChIInChI=1S/C36H39ClN4O7S2/c1-3-26(20-35-39(4-2)32-24-30(37)29(25-38)23-31(32)40(35)16-8-10-18-49(42,43)44)21-36-41(17-9-11-19-50(45,46)47)33-22-28(14-15-34(33)48-36)27-12-6-5-7-13-27/h5-7,12-15,20-24H,3-4,8-11,16-19H2,1-2H3,(H-,42,43,44,45,46,47)/p-1
InChIKeyLRCPESUYFGXOIY-UHFFFAOYSA-M
MW738.31 g/mol
LogP6.54
Rot. Bonds15

About 4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate

4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate (PubChem CID 59063392) has the molecular formula C36H38ClN4O7S2- and a molecular weight of 738.31 g/mol. Its IUPAC name is 4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate
PubChem CID59063392
Molecular FormulaC36H38ClN4O7S2-
Molecular Weight738.31 g/mol
Exact Mass737.19
IUPAC Name4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate
SMILESCCC(=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCCS(=O)(=O)[O-])/C=C1\N(CC)c2cc(Cl)c(C#N)cc2N1CCCCS(=O)(=O)[O-]
InChIInChI=1S/C36H39ClN4O7S2/c1-3-26(20-35-39(4-2)32-24-30(37)29(25-38)23-31(32)40(35)16-8-10-18-49(42,43)44)21-36-41(17-9-11-19-50(45,46)47)33-22-28(14-15-34(33)48-36)27-12-6-5-7-13-27/h5-7,12-15,20-24H,3-4,8-11,16-19H2,1-2H3,(H-,42,43,44,45,46,47)/p-1
InChIKeyLRCPESUYFGXOIY-UHFFFAOYSA-M
XLogP6.54
TPSA161.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.31
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate?
The IUPAC name of 4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate (CID 59063392) is 4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate?
The canonical SMILES for 4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate is CCC(=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCCS(=O)(=O)[O-])/C=C1\N(CC)c2cc(Cl)c(C#N)cc2N1CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate?
The InChIKey is LRCPESUYFGXOIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H39ClN4O7S2/c1-3-26(20-35-39(4-2)32-24-30(37)29(25-38)23-31(32)40(35)16-8-10-18-49(42,43)44)21-36-41(17-9-11-19-50(45,46)47)33-22-28(14-15-34(33)48-36)27-12-6-5-7-13-27/h5-7,12-15,20-24H,3-4,8-11,16-19H2,1-2H3,(H-,42,43,44,45,46,47)/p-1.
What are the key properties of 4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate?
4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate has a molecular weight of 738.31 g/mol, XLogP of 6.54, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 59063392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).