4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C30H39N7O6 — CID 136716589

About 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 136716589) has the molecular formula C30H39N7O6 and a molecular weight of 593.69 g/mol. Its IUPAC name is 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

• Compound Name: 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
• PubChem CID: 136716589
• Molecular Formula: C30H39N7O6
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.30
• IUPAC Name: 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
• SMILES: Cc1ncc(CO)c(/C=N/CCN2CCN(CC/N=C/c3c(CO)cnc(C)c3O)C2c2c(CO)cnc(C)c2O)c1O
• InChI: InChI=1S/C30H39N7O6/c1-18-27(41)24(21(15-38)10-33-18)13-31-4-6-36-8-9-37(30(36)26-23(17-40)12-35-20(3)29(26)43)7-5-32-14-25-22(16-39)11-34-19(2)28(25)42/h10-14,30,38-43H,4-9,15-17H2,1-3H3/b31-13+,32-14+
• InChIKey: NFASUWMLSWXJFT-GCFMLEDASA-N
• XLogP: 1.24
• TPSA: 191.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?

The IUPAC name of 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 136716589) is 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

What is the SMILES notation for 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?

The canonical SMILES for 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ncc(CO)c(/C=N/CCN2CCN(CC/N=C/c3c(CO)cnc(C)c3O)C2c2c(CO)cnc(C)c2O)c1O.

What is the InChIKey of 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?

The InChIKey is NFASUWMLSWXJFT-GCFMLEDASA-N. The full InChI is InChI=1S/C30H39N7O6/c1-18-27(41)24(21(15-38)10-33-18)13-31-4-6-36-8-9-37(30(36)26-23(17-40)12-35-20(3)29(26)43)7-5-32-14-25-22(16-39)11-34-19(2)28(25)42/h10-14,30,38-43H,4-9,15-17H2,1-3H3/b31-13+,32-14+.

What are the key properties of 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?

4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 593.69 g/mol, XLogP of 1.24, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 136716589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).