(1-benzhydrylazetidin-3-yl)oxy-[2-imino-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-1-ium-3-ylidene]methanolate

C33H34N4O6 — CID 102269397

About (1-benzhydrylazetidin-3-yl)oxy-[2-imino-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-1-ium-3-ylidene]methanolate

(1-benzhydrylazetidin-3-yl)oxy-[2-imino-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-1-ium-3-ylidene]methanolate (PubChem CID 102269397) has the molecular formula C33H34N4O6 and a molecular weight of 582.66 g/mol. Its IUPAC name is (1-benzhydrylazetidin-3-yl)oxy-[2-imino-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-1-ium-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (1-benzhydrylazetidin-3-yl)oxy-[2-imino-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-1-ium-3-ylidene]methanolate
• PubChem CID: 102269397
• Molecular Formula: C33H34N4O6
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.25
• IUPAC Name: (1-benzhydrylazetidin-3-yl)oxy-[2-imino-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-1-ium-3-ylidene]methanolate
• SMILES: [H]/N=C1\[NH2+]C(C)=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C1=C([O-])OC1CN(C(c2ccccc2)c2ccccc2)C1
• InChI: InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,39H,18-19H2,1-3H3,(H2,34,35)
• InChIKey: PBQAAWLLAFMZRU-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 145.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-benzhydrylazetidin-3-yl)oxy-[2-imino-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-1-ium-3-ylidene]methanolate?

The IUPAC name of (1-benzhydrylazetidin-3-yl)oxy-[2-imino-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-1-ium-3-ylidene]methanolate (CID 102269397) is (1-benzhydrylazetidin-3-yl)oxy-[2-imino-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-1-ium-3-ylidene]methanolate.

What is the SMILES notation for (1-benzhydrylazetidin-3-yl)oxy-[2-imino-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-1-ium-3-ylidene]methanolate?

The canonical SMILES for (1-benzhydrylazetidin-3-yl)oxy-[2-imino-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-1-ium-3-ylidene]methanolate is [H]/N=C1\[NH2+]C(C)=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C1=C([O-])OC1CN(C(c2ccccc2)c2ccccc2)C1.

What is the InChIKey of (1-benzhydrylazetidin-3-yl)oxy-[2-imino-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-1-ium-3-ylidene]methanolate?

The InChIKey is PBQAAWLLAFMZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,39H,18-19H2,1-3H3,(H2,34,35).

What are the key properties of (1-benzhydrylazetidin-3-yl)oxy-[2-imino-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-1-ium-3-ylidene]methanolate?

(1-benzhydrylazetidin-3-yl)oxy-[2-imino-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-1-ium-3-ylidene]methanolate has a molecular weight of 582.66 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzhydrylazetidin-3-yl)oxy-[2-imino-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-1-ium-3-ylidene]methanolate is sourced from PubChem (CID 102269397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).