2-[3-[[2-hydroxy-3-methyl-5-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenyl]methylideneamino]butan-2-yliminomethyl]-6-methyl-4-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenol

C48H76N8O2+2 — CID 140659319

About 2-[3-[[2-hydroxy-3-methyl-5-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenyl]methylideneamino]butan-2-yliminomethyl]-6-methyl-4-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenol

2-[3-[[2-hydroxy-3-methyl-5-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenyl]methylideneamino]butan-2-yliminomethyl]-6-methyl-4-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenol (PubChem CID 140659319) has the molecular formula C48H76N8O2+2 and a molecular weight of 797.19 g/mol. Its IUPAC name is 2-[3-[[2-hydroxy-3-methyl-5-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenyl]methylideneamino]butan-2-yliminomethyl]-6-methyl-4-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenol.

Molecular Properties

• Compound Name: 2-[3-[[2-hydroxy-3-methyl-5-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenyl]methylideneamino]butan-2-yliminomethyl]-6-methyl-4-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenol
• PubChem CID: 140659319
• Molecular Formula: C48H76N8O2+2
• Molecular Weight: 797.19 g/mol
• Exact Mass: 796.61
• IUPAC Name: 2-[3-[[2-hydroxy-3-methyl-5-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenyl]methylideneamino]butan-2-yliminomethyl]-6-methyl-4-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenol
• SMILES: Cc1cc(CCCCCCN2CCCN3CCC[N+](C)=C23)cc(/C=N/C(C)C(C)/N=C/c2cc(CCCCCCN3CCCN4CCC[N+](C)=C34)cc(C)c2O)c1O
• InChI: InChI=1S/C48H74N8O2/c1-37-31-41(19-11-7-9-13-23-53-27-17-29-55-25-15-21-51(5)47(53)55)33-43(45(37)57)35-49-39(3)40(4)50-36-44-34-42(32-38(2)46(44)58)20-12-8-10-14-24-54-28-18-30-56-26-16-22-52(6)48(54)56/h31-36,39-40H,7-30H2,1-6H3/p+2
• InChIKey: AAFWGFJFOFHOTB-UHFFFAOYSA-P
• XLogP: 7.05
• TPSA: 84.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.19
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-hydroxy-3-methyl-5-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenyl]methylideneamino]butan-2-yliminomethyl]-6-methyl-4-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenol?

The IUPAC name of 2-[3-[[2-hydroxy-3-methyl-5-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenyl]methylideneamino]butan-2-yliminomethyl]-6-methyl-4-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenol (CID 140659319) is 2-[3-[[2-hydroxy-3-methyl-5-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenyl]methylideneamino]butan-2-yliminomethyl]-6-methyl-4-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenol.

What is the SMILES notation for 2-[3-[[2-hydroxy-3-methyl-5-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenyl]methylideneamino]butan-2-yliminomethyl]-6-methyl-4-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenol?

The canonical SMILES for 2-[3-[[2-hydroxy-3-methyl-5-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenyl]methylideneamino]butan-2-yliminomethyl]-6-methyl-4-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenol is Cc1cc(CCCCCCN2CCCN3CCC[N+](C)=C23)cc(/C=N/C(C)C(C)/N=C/c2cc(CCCCCCN3CCCN4CCC[N+](C)=C34)cc(C)c2O)c1O.

What is the InChIKey of 2-[3-[[2-hydroxy-3-methyl-5-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenyl]methylideneamino]butan-2-yliminomethyl]-6-methyl-4-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenol?

The InChIKey is AAFWGFJFOFHOTB-UHFFFAOYSA-P. The full InChI is InChI=1S/C48H74N8O2/c1-37-31-41(19-11-7-9-13-23-53-27-17-29-55-25-15-21-51(5)47(53)55)33-43(45(37)57)35-49-39(3)40(4)50-36-44-34-42(32-38(2)46(44)58)20-12-8-10-14-24-54-28-18-30-56-26-16-22-52(6)48(54)56/h31-36,39-40H,7-30H2,1-6H3/p+2.

What are the key properties of 2-[3-[[2-hydroxy-3-methyl-5-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenyl]methylideneamino]butan-2-yliminomethyl]-6-methyl-4-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenol?

2-[3-[[2-hydroxy-3-methyl-5-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenyl]methylideneamino]butan-2-yliminomethyl]-6-methyl-4-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenol has a molecular weight of 797.19 g/mol, XLogP of 7.05, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-hydroxy-3-methyl-5-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenyl]methylideneamino]butan-2-yliminomethyl]-6-methyl-4-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenol is sourced from PubChem (CID 140659319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).