(2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole;4-methylbenzenesulfonate

C36H32N2O5S — CID 25241583

IUPAC(2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole;4-methylbenzenesulfonate
SMILESCCN1/C(=C\C=C\c2oc3ccc4ccccc4c3[n+]2CC)Oc2ccc3ccccc3c21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C29H25N2O2.C7H8O3S/c1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27;1-6-2-4-7(5-3-6)11(8,9)10/h5-19H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyJIANIBVYGSIRBP-UHFFFAOYSA-M
MW604.73 g/mol
LogP7.72
Rot. Bonds5

About (2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole;4-methylbenzenesulfonate

(2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole;4-methylbenzenesulfonate (PubChem CID 25241583) has the molecular formula C36H32N2O5S and a molecular weight of 604.73 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole;4-methylbenzenesulfonate
PubChem CID25241583
Molecular FormulaC36H32N2O5S
Molecular Weight604.73 g/mol
Exact Mass604.20
IUPAC Name(2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole;4-methylbenzenesulfonate
SMILESCCN1/C(=C\C=C\c2oc3ccc4ccccc4c3[n+]2CC)Oc2ccc3ccccc3c21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C29H25N2O2.C7H8O3S/c1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27;1-6-2-4-7(5-3-6)11(8,9)10/h5-19H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyJIANIBVYGSIRBP-UHFFFAOYSA-M
XLogP7.72
TPSA86.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 57.72
H-Bond Donors ≤ 50
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'}

Analyze (2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole;4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole;4-methylbenzenesulfonate?
The IUPAC name of (2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole;4-methylbenzenesulfonate (CID 25241583) is (2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole;4-methylbenzenesulfonate.
What is the SMILES notation for (2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole;4-methylbenzenesulfonate?
The canonical SMILES for (2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole;4-methylbenzenesulfonate is CCN1/C(=C\C=C\c2oc3ccc4ccccc4c3[n+]2CC)Oc2ccc3ccccc3c21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole;4-methylbenzenesulfonate?
The InChIKey is JIANIBVYGSIRBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25N2O2.C7H8O3S/c1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27;1-6-2-4-7(5-3-6)11(8,9)10/h5-19H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of (2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole;4-methylbenzenesulfonate?
(2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole;4-methylbenzenesulfonate has a molecular weight of 604.73 g/mol, XLogP of 7.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole;4-methylbenzenesulfonate is sourced from PubChem (CID 25241583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).