2-[[(2-hydroxy-5-methoxyphenyl)-(1-methanidylpyridin-1-ium-2-yl)methyl]-[2-[[(S)-(2-hydroxy-5-methoxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl]amino]acetic acid;manganese

C34H37MnN4O8- — CID 155766794

About 2-[[(2-hydroxy-5-methoxyphenyl)-(1-methanidylpyridin-1-ium-2-yl)methyl]-[2-[[(S)-(2-hydroxy-5-methoxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl]amino]acetic acid;manganese

2-[[(2-hydroxy-5-methoxyphenyl)-(1-methanidylpyridin-1-ium-2-yl)methyl]-[2-[[(S)-(2-hydroxy-5-methoxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl]amino]acetic acid;manganese (PubChem CID 155766794) has the molecular formula C34H37MnN4O8- and a molecular weight of 684.63 g/mol. Its IUPAC name is 2-[[(2-hydroxy-5-methoxyphenyl)-(1-methanidylpyridin-1-ium-2-yl)methyl]-[2-[[(S)-(2-hydroxy-5-methoxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl]amino]acetic acid;manganese.

Molecular Properties

• Compound Name: 2-[[(2-hydroxy-5-methoxyphenyl)-(1-methanidylpyridin-1-ium-2-yl)methyl]-[2-[[(S)-(2-hydroxy-5-methoxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl]amino]acetic acid;manganese
• PubChem CID: 155766794
• Molecular Formula: C34H37MnN4O8-
• Molecular Weight: 684.63 g/mol
• Exact Mass: 684.20
• IUPAC Name: 2-[[(2-hydroxy-5-methoxyphenyl)-(1-methanidylpyridin-1-ium-2-yl)methyl]-[2-[[(S)-(2-hydroxy-5-methoxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl]amino]acetic acid;manganese
• SMILES: [CH2-]OC(=O)CN(CCN(CC(=O)O)C(c1cc(OC)ccc1O)c1cccc[n+]1[CH2-])[C@H](c1ccccn1)c1cc(OC)ccc1O.[Mn]
• InChI: InChI=1S/C34H37N4O8.Mn/c1-36-16-8-6-10-28(36)34(26-20-24(45-3)12-14-30(26)40)37(21-31(41)42)17-18-38(22-32(43)46-4)33(27-9-5-7-15-35-27)25-19-23(44-2)11-13-29(25)39;/h5-16,19-20,33-34,39-40H,1,4,17-18,21-22H2,2-3H3,(H,41,42);/q-1;/t33-,34?;/m0./s1
• InChIKey: NPXDPNLQKUIBIK-GBIFBIGNSA-N
• XLogP: 3.34
• TPSA: 145.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.63
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-5-methoxyphenyl)-(1-methanidylpyridin-1-ium-2-yl)methyl]-[2-[[(S)-(2-hydroxy-5-methoxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl]amino]acetic acid;manganese?

The IUPAC name of 2-[[(2-hydroxy-5-methoxyphenyl)-(1-methanidylpyridin-1-ium-2-yl)methyl]-[2-[[(S)-(2-hydroxy-5-methoxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl]amino]acetic acid;manganese (CID 155766794) is 2-[[(2-hydroxy-5-methoxyphenyl)-(1-methanidylpyridin-1-ium-2-yl)methyl]-[2-[[(S)-(2-hydroxy-5-methoxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl]amino]acetic acid;manganese.

What is the SMILES notation for 2-[[(2-hydroxy-5-methoxyphenyl)-(1-methanidylpyridin-1-ium-2-yl)methyl]-[2-[[(S)-(2-hydroxy-5-methoxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl]amino]acetic acid;manganese?

The canonical SMILES for 2-[[(2-hydroxy-5-methoxyphenyl)-(1-methanidylpyridin-1-ium-2-yl)methyl]-[2-[[(S)-(2-hydroxy-5-methoxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl]amino]acetic acid;manganese is [CH2-]OC(=O)CN(CCN(CC(=O)O)C(c1cc(OC)ccc1O)c1cccc[n+]1[CH2-])[C@H](c1ccccn1)c1cc(OC)ccc1O.[Mn].

What is the InChIKey of 2-[[(2-hydroxy-5-methoxyphenyl)-(1-methanidylpyridin-1-ium-2-yl)methyl]-[2-[[(S)-(2-hydroxy-5-methoxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl]amino]acetic acid;manganese?

The InChIKey is NPXDPNLQKUIBIK-GBIFBIGNSA-N. The full InChI is InChI=1S/C34H37N4O8.Mn/c1-36-16-8-6-10-28(36)34(26-20-24(45-3)12-14-30(26)40)37(21-31(41)42)17-18-38(22-32(43)46-4)33(27-9-5-7-15-35-27)25-19-23(44-2)11-13-29(25)39;/h5-16,19-20,33-34,39-40H,1,4,17-18,21-22H2,2-3H3,(H,41,42);/q-1;/t33-,34?;/m0./s1.

What are the key properties of 2-[[(2-hydroxy-5-methoxyphenyl)-(1-methanidylpyridin-1-ium-2-yl)methyl]-[2-[[(S)-(2-hydroxy-5-methoxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl]amino]acetic acid;manganese?

2-[[(2-hydroxy-5-methoxyphenyl)-(1-methanidylpyridin-1-ium-2-yl)methyl]-[2-[[(S)-(2-hydroxy-5-methoxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl]amino]acetic acid;manganese has a molecular weight of 684.63 g/mol, XLogP of 3.34, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2-hydroxy-5-methoxyphenyl)-(1-methanidylpyridin-1-ium-2-yl)methyl]-[2-[[(S)-(2-hydroxy-5-methoxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl]amino]acetic acid;manganese is sourced from PubChem (CID 155766794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).