bis(N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine);oxalic acid

C50H62N4O18 — CID 163330821

About bis(N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine);oxalic acid

bis(N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine);oxalic acid (PubChem CID 163330821) has the molecular formula C50H62N4O18 and a molecular weight of 1007.06 g/mol. Its IUPAC name is bis(N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine);oxalic acid.

Molecular Properties

• Compound Name: bis(N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine);oxalic acid
• PubChem CID: 163330821
• Molecular Formula: C50H62N4O18
• Molecular Weight: 1007.06 g/mol
• Exact Mass: 1006.41
• IUPAC Name: bis(N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine);oxalic acid
• SMILES: COc1ccc(CCNCC2=NOC(Cc3cc(OC)c4c(c3OC)OCO4)C2)cc1OC.COc1ccc(CCNCC2=NOC(Cc3cc(OC)c4c(c3OC)OCO4)C2)cc1OC.O=C(O)C(=O)O
• InChI: InChI=1S/2C24H30N2O7.C2H2O4/c2*1-27-19-6-5-15(9-20(19)28-2)7-8-25-13-17-12-18(33-26-17)10-16-11-21(29-3)23-24(22(16)30-4)32-14-31-23;3-1(4)2(5)6/h2*5-6,9,11,18,25H,7-8,10,12-14H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: CZTSRUDOHOKLMQ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 252.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.06
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine);oxalic acid?

The IUPAC name of bis(N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine);oxalic acid (CID 163330821) is bis(N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine);oxalic acid.

What is the SMILES notation for bis(N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine);oxalic acid?

The canonical SMILES for bis(N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine);oxalic acid is COc1ccc(CCNCC2=NOC(Cc3cc(OC)c4c(c3OC)OCO4)C2)cc1OC.COc1ccc(CCNCC2=NOC(Cc3cc(OC)c4c(c3OC)OCO4)C2)cc1OC.O=C(O)C(=O)O.

What is the InChIKey of bis(N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine);oxalic acid?

The InChIKey is CZTSRUDOHOKLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H30N2O7.C2H2O4/c2*1-27-19-6-5-15(9-20(19)28-2)7-8-25-13-17-12-18(33-26-17)10-16-11-21(29-3)23-24(22(16)30-4)32-14-31-23;3-1(4)2(5)6/h2*5-6,9,11,18,25H,7-8,10,12-14H2,1-4H3;(H,3,4)(H,5,6).

What are the key properties of bis(N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine);oxalic acid?

bis(N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine);oxalic acid has a molecular weight of 1007.06 g/mol, XLogP of 5.09, 22 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine);oxalic acid is sourced from PubChem (CID 163330821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).