[2-[3-(6-chloro-5-cyano-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid

C28H24ClN4O4S+ — CID 89159422

IUPAC[2-[3-(6-chloro-5-cyano-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid
SMILESCCN1C(=CC=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CS(=O)(=O)O)N(C)c2cc(C#N)c(Cl)cc21
InChIInChI=1S/C28H23ClN4O4S/c1-3-32-24-16-22(29)21(17-30)15-23(24)31(2)27(32)10-7-11-28-33(18-38(34,35)36)25-14-20(12-13-26(25)37-28)19-8-5-4-6-9-19/h4-16H,3,18H2,1-2H3/p+1
InChIKeyPCJUHWSGHCOOPB-UHFFFAOYSA-O
MW548.04 g/mol
LogP5.59
Rot. Bonds6

About [2-[3-(6-chloro-5-cyano-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid

[2-[3-(6-chloro-5-cyano-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid (PubChem CID 89159422) has the molecular formula C28H24ClN4O4S+ and a molecular weight of 548.04 g/mol. Its IUPAC name is [2-[3-(6-chloro-5-cyano-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid.

Molecular Properties

Compound Name[2-[3-(6-chloro-5-cyano-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid
PubChem CID89159422
Molecular FormulaC28H24ClN4O4S+
Molecular Weight548.04 g/mol
Exact Mass547.12
IUPAC Name[2-[3-(6-chloro-5-cyano-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid
SMILESCCN1C(=CC=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CS(=O)(=O)O)N(C)c2cc(C#N)c(Cl)cc21
InChIInChI=1S/C28H23ClN4O4S/c1-3-32-24-16-22(29)21(17-30)15-23(24)31(2)27(32)10-7-11-28-33(18-38(34,35)36)25-14-20(12-13-26(25)37-28)19-8-5-4-6-9-19/h4-16H,3,18H2,1-2H3/p+1
InChIKeyPCJUHWSGHCOOPB-UHFFFAOYSA-O
XLogP5.59
TPSA101.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.04
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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 [2-[3-(6-chloro-5-cyano-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid?
The IUPAC name of [2-[3-(6-chloro-5-cyano-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid (CID 89159422) is [2-[3-(6-chloro-5-cyano-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid.
What is the SMILES notation for [2-[3-(6-chloro-5-cyano-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid?
The canonical SMILES for [2-[3-(6-chloro-5-cyano-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid is CCN1C(=CC=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CS(=O)(=O)O)N(C)c2cc(C#N)c(Cl)cc21.
What is the InChIKey of [2-[3-(6-chloro-5-cyano-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid?
The InChIKey is PCJUHWSGHCOOPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H23ClN4O4S/c1-3-32-24-16-22(29)21(17-30)15-23(24)31(2)27(32)10-7-11-28-33(18-38(34,35)36)25-14-20(12-13-26(25)37-28)19-8-5-4-6-9-19/h4-16H,3,18H2,1-2H3/p+1.
What are the key properties of [2-[3-(6-chloro-5-cyano-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid?
[2-[3-(6-chloro-5-cyano-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid has a molecular weight of 548.04 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(6-chloro-5-cyano-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid is sourced from PubChem (CID 89159422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).