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

C30H29N2O2S+ — CID 20671324

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

(2Z)-2-[(2E,4E)-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole (PubChem CID 20671324) has the molecular formula C30H29N2O2S+ and a molecular weight of 481.64 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E)-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)-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole
• PubChem CID: 20671324
• Molecular Formula: C30H29N2O2S+
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.19
• IUPAC Name: (2Z)-2-[(2E,4E)-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole
• SMILES: CCCN1/C(=C/C=C/C=C/c2cc[n+](C)c3ccc4ccccc4c23)Oc2ccc(S(C)=O)cc21
• InChI: InChI=1S/C30H29N2O2S/c1-4-19-32-27-21-24(35(3)33)15-17-28(27)34-29(32)13-7-5-6-11-23-18-20-31(2)26-16-14-22-10-8-9-12-25(22)30(23)26/h5-18,20-21H,4,19H2,1-3H3/q+1
• InChIKey: IJXVUIWPKIIOMS-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 33.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E,4E)-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)-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole (CID 20671324) is (2Z)-2-[(2E,4E)-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)-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)-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)Oc2ccc(S(C)=O)cc21.

What is the InChIKey of (2Z)-2-[(2E,4E)-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole?

The InChIKey is IJXVUIWPKIIOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N2O2S/c1-4-19-32-27-21-24(35(3)33)15-17-28(27)34-29(32)13-7-5-6-11-23-18-20-31(2)26-16-14-22-10-8-9-12-25(22)30(23)26/h5-18,20-21H,4,19H2,1-3H3/q+1.

What are the key properties of (2Z)-2-[(2E,4E)-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole?

(2Z)-2-[(2E,4E)-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 481.64 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E,4E)-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 20671324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).