(2Z)-2-[(2E,4E)-3-ethyl-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole

C32H33N2O2S+ — CID 59913715

IUPAC(2Z)-2-[(2E,4E)-3-ethyl-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole
SMILESCCCN1/C(=C/C=C(/C=C/c2cc[n+](C)c3ccc4ccccc4c23)CC)Oc2ccc(S(C)=O)cc21
InChIInChI=1S/C32H33N2O2S/c1-5-20-34-29-22-26(37(4)35)15-17-30(29)36-31(34)18-12-23(6-2)11-13-25-19-21-33(3)28-16-14-24-9-7-8-10-27(24)32(25)28/h7-19,21-22H,5-6,20H2,1-4H3/q+1
InChIKeyQEDWJSMZUSREKL-UHFFFAOYSA-N
MW509.70 g/mol
LogP7.05
Rot. Bonds7

About (2Z)-2-[(2E,4E)-3-ethyl-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole

(2Z)-2-[(2E,4E)-3-ethyl-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole (PubChem CID 59913715) has the molecular formula C32H33N2O2S+ and a molecular weight of 509.70 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E)-3-ethyl-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole.

Molecular Properties

Compound Name(2Z)-2-[(2E,4E)-3-ethyl-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole
PubChem CID59913715
Molecular FormulaC32H33N2O2S+
Molecular Weight509.70 g/mol
Exact Mass509.23
IUPAC Name(2Z)-2-[(2E,4E)-3-ethyl-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole
SMILESCCCN1/C(=C/C=C(/C=C/c2cc[n+](C)c3ccc4ccccc4c23)CC)Oc2ccc(S(C)=O)cc21
InChIInChI=1S/C32H33N2O2S/c1-5-20-34-29-22-26(37(4)35)15-17-30(29)36-31(34)18-12-23(6-2)11-13-25-19-21-33(3)28-16-14-24-9-7-8-10-27(24)32(25)28/h7-19,21-22H,5-6,20H2,1-4H3/q+1
InChIKeyQEDWJSMZUSREKL-UHFFFAOYSA-N
XLogP7.05
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.70
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E,4E)-3-ethyl-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole?
The IUPAC name of (2Z)-2-[(2E,4E)-3-ethyl-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole (CID 59913715) is (2Z)-2-[(2E,4E)-3-ethyl-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole.
What is the SMILES notation for (2Z)-2-[(2E,4E)-3-ethyl-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole?
The canonical SMILES for (2Z)-2-[(2E,4E)-3-ethyl-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole is CCCN1/C(=C/C=C(/C=C/c2cc[n+](C)c3ccc4ccccc4c23)CC)Oc2ccc(S(C)=O)cc21.
What is the InChIKey of (2Z)-2-[(2E,4E)-3-ethyl-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole?
The InChIKey is QEDWJSMZUSREKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N2O2S/c1-5-20-34-29-22-26(37(4)35)15-17-30(29)36-31(34)18-12-23(6-2)11-13-25-19-21-33(3)28-16-14-24-9-7-8-10-27(24)32(25)28/h7-19,21-22H,5-6,20H2,1-4H3/q+1.
What are the key properties of (2Z)-2-[(2E,4E)-3-ethyl-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole?
(2Z)-2-[(2E,4E)-3-ethyl-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole has a molecular weight of 509.70 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2E,4E)-3-ethyl-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole is sourced from PubChem (CID 59913715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).