2,6-dichloro-7H-purine;tetrabutylazanium

C21H38Cl2N5+ — CID 87468349

IUPAC2,6-dichloro-7H-purine;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Clc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C16H36N.C5H2Cl2N4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;6-3-2-4(9-1-8-2)11-5(7)10-3/h5-16H2,1-4H3;1H,(H,8,9,10,11)/q+1;
InChIKeyGIWDQFWDKDZXGS-UHFFFAOYSA-N
MW431.48 g/mol
LogP6.66
Rot. Bonds12

About 2,6-dichloro-7H-purine;tetrabutylazanium

2,6-dichloro-7H-purine;tetrabutylazanium (PubChem CID 87468349) has the molecular formula C21H38Cl2N5+ and a molecular weight of 431.48 g/mol. Its IUPAC name is 2,6-dichloro-7H-purine;tetrabutylazanium.

Molecular Properties

Compound Name2,6-dichloro-7H-purine;tetrabutylazanium
PubChem CID87468349
Molecular FormulaC21H38Cl2N5+
Molecular Weight431.48 g/mol
Exact Mass430.25
IUPAC Name2,6-dichloro-7H-purine;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Clc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C16H36N.C5H2Cl2N4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;6-3-2-4(9-1-8-2)11-5(7)10-3/h5-16H2,1-4H3;1H,(H,8,9,10,11)/q+1;
InChIKeyGIWDQFWDKDZXGS-UHFFFAOYSA-N
XLogP6.66
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium;2,6-dichloro-7H-purine;hydride
CID 173320369
6-chloro-2-pentyl-7H-purine
CID 10978232
2-chloro-6-pentylsulfanyl-7H-purine
CID 107751100
6-iodo-7H-purin-2-amine;tetrabutylazanium
CID 87077623
N-(6-chloro-7H-purin-2-yl)heptanamide
CID 114052494
2-chloro-N-propyl-7H-purin-6-amine
CID 22149709
N-butyl-2-chloro-N-cyclopropyl-7H-purin-6-amine
CID 113453078
benzoic acid;2,6-dichloro-7H-purine
CID 155059371
2-chloro-N-propyl-N-(2,2,2-trifluoroethyl)-7H-purin-6-amine
CID 104787282
2-chloro-6-(2-ethoxyphenoxy)-7H-purine
CID 104786931
2-chloro-N-ethyl-N-propan-2-yl-7H-purin-6-amine
CID 104787141
2-chloro-N-(4-propylphenyl)-7H-purin-6-amine
CID 104787158

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-7H-purine;tetrabutylazanium?
The IUPAC name of 2,6-dichloro-7H-purine;tetrabutylazanium (CID 87468349) is 2,6-dichloro-7H-purine;tetrabutylazanium.
What is the SMILES notation for 2,6-dichloro-7H-purine;tetrabutylazanium?
The canonical SMILES for 2,6-dichloro-7H-purine;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.Clc1nc(Cl)c2[nH]cnc2n1.
What is the InChIKey of 2,6-dichloro-7H-purine;tetrabutylazanium?
The InChIKey is GIWDQFWDKDZXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C5H2Cl2N4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;6-3-2-4(9-1-8-2)11-5(7)10-3/h5-16H2,1-4H3;1H,(H,8,9,10,11)/q+1;.
What are the key properties of 2,6-dichloro-7H-purine;tetrabutylazanium?
2,6-dichloro-7H-purine;tetrabutylazanium has a molecular weight of 431.48 g/mol, XLogP of 6.66, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-7H-purine;tetrabutylazanium is sourced from PubChem (CID 87468349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).