(2E)-2-[(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole;4-methylbenzenesulfonate

C26H26N2O5S — CID 6449996

IUPAC(2E)-2-[(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2c(c1)N(C)/C(=C\c1oc3ccc(C)cc3[n+]1C)O2
InChIInChI=1S/C19H19N2O2.C7H8O3S/c1-12-5-7-16-14(9-12)20(3)18(22-16)11-19-21(4)15-10-13(2)6-8-17(15)23-19;1-6-2-4-7(5-3-6)11(8,9)10/h5-11H,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyZFKMEDBFWMMKSI-UHFFFAOYSA-M
MW478.57 g/mol
LogP4.60
Rot. Bonds2

About (2E)-2-[(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole;4-methylbenzenesulfonate

(2E)-2-[(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole;4-methylbenzenesulfonate (PubChem CID 6449996) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is (2E)-2-[(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2E)-2-[(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole;4-methylbenzenesulfonate
PubChem CID6449996
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name(2E)-2-[(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2c(c1)N(C)/C(=C\c1oc3ccc(C)cc3[n+]1C)O2
InChIInChI=1S/C19H19N2O2.C7H8O3S/c1-12-5-7-16-14(9-12)20(3)18(22-16)11-19-21(4)15-10-13(2)6-8-17(15)23-19;1-6-2-4-7(5-3-6)11(8,9)10/h5-11H,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyZFKMEDBFWMMKSI-UHFFFAOYSA-M
XLogP4.60
TPSA86.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', '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 (2E)-2-[(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole;4-methylbenzenesulfonate?
The IUPAC name of (2E)-2-[(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole;4-methylbenzenesulfonate (CID 6449996) is (2E)-2-[(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole;4-methylbenzenesulfonate.
What is the SMILES notation for (2E)-2-[(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole;4-methylbenzenesulfonate?
The canonical SMILES for (2E)-2-[(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2c(c1)N(C)/C(=C\c1oc3ccc(C)cc3[n+]1C)O2.
What is the InChIKey of (2E)-2-[(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole;4-methylbenzenesulfonate?
The InChIKey is ZFKMEDBFWMMKSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N2O2.C7H8O3S/c1-12-5-7-16-14(9-12)20(3)18(22-16)11-19-21(4)15-10-13(2)6-8-17(15)23-19;1-6-2-4-7(5-3-6)11(8,9)10/h5-11H,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of (2E)-2-[(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole;4-methylbenzenesulfonate?
(2E)-2-[(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole;4-methylbenzenesulfonate has a molecular weight of 478.57 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole;4-methylbenzenesulfonate is sourced from PubChem (CID 6449996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).