2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium

C32H54N10O4+2 — CID 24833043

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium
SMILESCn1c(=O)c2c(ncn2CC[N+](C)(C)CCCCCCCCCC[N+](C)(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)n(C)c1=O
InChIInChI=1S/C32H54N10O4/c1-35-27-25(29(43)37(3)31(35)45)39(23-33-27)17-21-41(5,6)19-15-13-11-9-10-12-14-16-20-42(7,8)22-18-40-24-34-28-26(40)30(44)38(4)32(46)36(28)2/h23-24H,9-22H2,1-8H3/q+2
InChIKeyJVBROSKGSZPCOY-UHFFFAOYSA-N
MW642.85 g/mol
LogP1.15
Rot. Bonds17

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium (PubChem CID 24833043) has the molecular formula C32H54N10O4+2 and a molecular weight of 642.85 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium
PubChem CID24833043
Molecular FormulaC32H54N10O4+2
Molecular Weight642.85 g/mol
Exact Mass642.43
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium
SMILESCn1c(=O)c2c(ncn2CC[N+](C)(C)CCCCCCCCCC[N+](C)(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)n(C)c1=O
InChIInChI=1S/C32H54N10O4/c1-35-27-25(29(43)37(3)31(35)45)39(23-33-27)17-21-41(5,6)19-15-13-11-9-10-12-14-16-20-42(7,8)22-18-40-24-34-28-26(40)30(44)38(4)32(46)36(28)2/h23-24H,9-22H2,1-8H3/q+2
InChIKeyJVBROSKGSZPCOY-UHFFFAOYSA-N
XLogP1.15
TPSA123.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
CID 10434822
benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium
CID 110175962
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide
CID 110175939
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium
CID 110175968
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium (CID 24833043) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium is Cn1c(=O)c2c(ncn2CC[N+](C)(C)CCCCCCCCCC[N+](C)(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium?
The InChIKey is JVBROSKGSZPCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N10O4/c1-35-27-25(29(43)37(3)31(35)45)39(23-33-27)17-21-41(5,6)19-15-13-11-9-10-12-14-16-20-42(7,8)22-18-40-24-34-28-26(40)30(44)38(4)32(46)36(28)2/h23-24H,9-22H2,1-8H3/q+2.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium has a molecular weight of 642.85 g/mol, XLogP of 1.15, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium is sourced from PubChem (CID 24833043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).