6-iodo-7H-purin-2-amine;tetrabutylazanium

C21H40IN6+ — CID 87077623

IUPAC6-iodo-7H-purin-2-amine;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Nc1nc(I)c2[nH]cnc2n1
InChIInChI=1S/C16H36N.C5H4IN5/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,(H3,7,8,9,10,11)/q+1;
InChIKeyIUUALBORWVNHPF-UHFFFAOYSA-N
MW503.50 g/mol
LogP5.54
Rot. Bonds12

About 6-iodo-7H-purin-2-amine;tetrabutylazanium

6-iodo-7H-purin-2-amine;tetrabutylazanium (PubChem CID 87077623) has the molecular formula C21H40IN6+ and a molecular weight of 503.50 g/mol. Its IUPAC name is 6-iodo-7H-purin-2-amine;tetrabutylazanium.

Molecular Properties

Compound Name6-iodo-7H-purin-2-amine;tetrabutylazanium
PubChem CID87077623
Molecular FormulaC21H40IN6+
Molecular Weight503.50 g/mol
Exact Mass503.24
IUPAC Name6-iodo-7H-purin-2-amine;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Nc1nc(I)c2[nH]cnc2n1
InChIInChI=1S/C16H36N.C5H4IN5/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,(H3,7,8,9,10,11)/q+1;
InChIKeyIUUALBORWVNHPF-UHFFFAOYSA-N
XLogP5.54
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-7H-purin-2-amine;tetrabutylazanium?
The IUPAC name of 6-iodo-7H-purin-2-amine;tetrabutylazanium (CID 87077623) is 6-iodo-7H-purin-2-amine;tetrabutylazanium.
What is the SMILES notation for 6-iodo-7H-purin-2-amine;tetrabutylazanium?
The canonical SMILES for 6-iodo-7H-purin-2-amine;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.Nc1nc(I)c2[nH]cnc2n1.
What is the InChIKey of 6-iodo-7H-purin-2-amine;tetrabutylazanium?
The InChIKey is IUUALBORWVNHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C5H4IN5/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,(H3,7,8,9,10,11)/q+1;.
What are the key properties of 6-iodo-7H-purin-2-amine;tetrabutylazanium?
6-iodo-7H-purin-2-amine;tetrabutylazanium has a molecular weight of 503.50 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-7H-purin-2-amine;tetrabutylazanium is sourced from PubChem (CID 87077623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).