6-[2-(dimethylamino)ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;2,4,7-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;trimethyl-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)ethyl]azanium

C45H65N18O7+ — CID 160977600

About 6-[2-(dimethylamino)ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;2,4,7-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;trimethyl-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)ethyl]azanium

6-[2-(dimethylamino)ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;2,4,7-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;trimethyl-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)ethyl]azanium (PubChem CID 160977600) has the molecular formula C45H65N18O7+ and a molecular weight of 970.13 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;2,4,7-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;trimethyl-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)ethyl]azanium.

Molecular Properties

• Compound Name: 6-[2-(dimethylamino)ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;2,4,7-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;trimethyl-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)ethyl]azanium
• PubChem CID: 160977600
• Molecular Formula: C45H65N18O7+
• Molecular Weight: 970.13 g/mol
• Exact Mass: 969.53
• IUPAC Name: 6-[2-(dimethylamino)ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;2,4,7-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;trimethyl-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)ethyl]azanium
• SMILES: Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN(C)C.Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCOCC1.Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CC[N+](C)(C)C
• InChI: InChI=1S/C16H22N6O3.C15H23N6O2.C14H20N6O2/c1-11-10-22-12-13(18(2)16(24)19(3)14(12)23)17-15(22)21(11)5-4-20-6-8-25-9-7-20;1-10-9-20-11-12(17(2)15(23)18(3)13(11)22)16-14(20)19(10)7-8-21(4,5)6;1-9-8-20-10-11(17(4)14(22)18(5)12(10)21)15-13(20)19(9)7-6-16(2)3/h10H,4-9H2,1-3H3;9H,7-8H2,1-6H3;8H,6-7H2,1-5H3/q;+1
• InChIKey: SZBRHGJVLNYPLW-UHFFFAOYSA-N
• XLogP: -1.42
• TPSA: 214.40 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.13
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;2,4,7-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;trimethyl-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)ethyl]azanium?

The IUPAC name of 6-[2-(dimethylamino)ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;2,4,7-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;trimethyl-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)ethyl]azanium (CID 160977600) is 6-[2-(dimethylamino)ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;2,4,7-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;trimethyl-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)ethyl]azanium.

What is the SMILES notation for 6-[2-(dimethylamino)ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;2,4,7-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;trimethyl-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)ethyl]azanium?

The canonical SMILES for 6-[2-(dimethylamino)ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;2,4,7-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;trimethyl-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)ethyl]azanium is Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN(C)C.Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCOCC1.Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CC[N+](C)(C)C.

What is the InChIKey of 6-[2-(dimethylamino)ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;2,4,7-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;trimethyl-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)ethyl]azanium?

The InChIKey is SZBRHGJVLNYPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3.C15H23N6O2.C14H20N6O2/c1-11-10-22-12-13(18(2)16(24)19(3)14(12)23)17-15(22)21(11)5-4-20-6-8-25-9-7-20;1-10-9-20-11-12(17(2)15(23)18(3)13(11)22)16-14(20)19(10)7-8-21(4,5)6;1-9-8-20-10-11(17(4)14(22)18(5)12(10)21)15-13(20)19(9)7-6-16(2)3/h10H,4-9H2,1-3H3;9H,7-8H2,1-6H3;8H,6-7H2,1-5H3/q;+1;.

What are the key properties of 6-[2-(dimethylamino)ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;2,4,7-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;trimethyl-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)ethyl]azanium?

6-[2-(dimethylamino)ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;2,4,7-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;trimethyl-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)ethyl]azanium has a molecular weight of 970.13 g/mol, XLogP of -1.42, 9 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(dimethylamino)ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;2,4,7-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;trimethyl-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)ethyl]azanium is sourced from PubChem (CID 160977600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).