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

C34H36N2O5S2 — CID 59082481

IUPAC(2Z)-2-[(2E,4E)-3-ethyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[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+](CCCSOO[O-])c3ccc4ccccc4c23)CC)Oc2ccc(S(C)=O)cc21
InChIInChI=1S/C34H36N2O5S2/c1-4-20-36-31-24-28(43(3)38)15-17-32(31)39-33(36)18-12-25(5-2)11-13-27-19-22-35(21-8-23-42-41-40-37)30-16-14-26-9-6-7-10-29(26)34(27)30/h6-7,9-19,22,24H,4-5,8,20-21,23H2,1-3H3
InChIKeyLNNYRVKPOHWACX-UHFFFAOYSA-N
MW616.81 g/mol
LogP6.78
Rot. Bonds13

About (2Z)-2-[(2E,4E)-3-ethyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[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-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole (PubChem CID 59082481) has the molecular formula C34H36N2O5S2 and a molecular weight of 616.81 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E)-3-ethyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[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-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole
PubChem CID59082481
Molecular FormulaC34H36N2O5S2
Molecular Weight616.81 g/mol
Exact Mass616.21
IUPAC Name(2Z)-2-[(2E,4E)-3-ethyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[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+](CCCSOO[O-])c3ccc4ccccc4c23)CC)Oc2ccc(S(C)=O)cc21
InChIInChI=1S/C34H36N2O5S2/c1-4-20-36-31-24-28(43(3)38)15-17-32(31)39-33(36)18-12-25(5-2)11-13-27-19-22-35(21-8-23-42-41-40-37)30-16-14-26-9-6-7-10-29(26)34(27)30/h6-7,9-19,22,24H,4-5,8,20-21,23H2,1-3H3
InChIKeyLNNYRVKPOHWACX-UHFFFAOYSA-N
XLogP6.78
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z)-2-[(2E,4E)-3-ethyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole with MolForge

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Related Compounds

3-(Difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinyl-5-methylindole
CID 144864203
(2Z)-2-[(2E,4E)-5-[6,7-dimethyl-1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5,6-bis(methylsulfanyl)-3-(2-phenoxyethyl)-1,3-benzothiazole
CID 20661762
(2Z)-2-[(2E,4E)-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole
CID 20671324
2-[2-[3-Methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate
CID 58697421
2-[2-[3-Methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid
CID 58697422
1-Ethyl-2-[5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[e][1,3]benzoxazole
CID 58697442
(2Z)-2-[(2E,4E)-3-methyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
CID 59082515
4-[(2Z)-5-methyl-2-[[6-methyl-1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate
CID 59112593
3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 59319847
3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 59832386
(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
ethylamino 3-[(2Z)-2-[(2E,4E)-3-methyl-5-(1-methylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-phenoxysulfanyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 59913716

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E,4E)-3-ethyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[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-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole (CID 59082481) is (2Z)-2-[(2E,4E)-3-ethyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[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-(3-oxidoperoxysulfanylpropyl)benzo[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-(3-oxidoperoxysulfanylpropyl)benzo[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+](CCCSOO[O-])c3ccc4ccccc4c23)CC)Oc2ccc(S(C)=O)cc21.
What is the InChIKey of (2Z)-2-[(2E,4E)-3-ethyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole?
The InChIKey is LNNYRVKPOHWACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5S2/c1-4-20-36-31-24-28(43(3)38)15-17-32(31)39-33(36)18-12-25(5-2)11-13-27-19-22-35(21-8-23-42-41-40-37)30-16-14-26-9-6-7-10-29(26)34(27)30/h6-7,9-19,22,24H,4-5,8,20-21,23H2,1-3H3.
What are the key properties of (2Z)-2-[(2E,4E)-3-ethyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[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-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole has a molecular weight of 616.81 g/mol, XLogP of 6.78, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2E,4E)-3-ethyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole is sourced from PubChem (CID 59082481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).