2-N-(4-aminocyclohexyl)-7H-purin-9-ium-2,6-diamine

C11H18N7+ — CID 123563507

IUPAC2-N-(4-aminocyclohexyl)-7H-purin-9-ium-2,6-diamine
SMILESNc1nc(NC2CCC(N)CC2)nc2[nH+]c[nH]c12
InChIInChI=1S/C11H17N7/c12-6-1-3-7(4-2-6)16-11-17-9(13)8-10(18-11)15-5-14-8/h5-7H,1-4,12H2,(H4,13,14,15,16,17,18)/p+1
InChIKeySJKLQHMAPLTUAL-UHFFFAOYSA-O
MW248.31 g/mol
LogP0.04
Rot. Bonds2

About 2-N-(4-aminocyclohexyl)-7H-purin-9-ium-2,6-diamine

2-N-(4-aminocyclohexyl)-7H-purin-9-ium-2,6-diamine (PubChem CID 123563507) has the molecular formula C11H18N7+ and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-7H-purin-9-ium-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-7H-purin-9-ium-2,6-diamine
PubChem CID123563507
Molecular FormulaC11H18N7+
Molecular Weight248.31 g/mol
Exact Mass248.16
IUPAC Name2-N-(4-aminocyclohexyl)-7H-purin-9-ium-2,6-diamine
SMILESNc1nc(NC2CCC(N)CC2)nc2[nH+]c[nH]c12
InChIInChI=1S/C11H17N7/c12-6-1-3-7(4-2-6)16-11-17-9(13)8-10(18-11)15-5-14-8/h5-7H,1-4,12H2,(H4,13,14,15,16,17,18)/p+1
InChIKeySJKLQHMAPLTUAL-UHFFFAOYSA-O
XLogP0.04
TPSA119.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-7H-purin-9-ium-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-7H-purin-9-ium-2,6-diamine (CID 123563507) is 2-N-(4-aminocyclohexyl)-7H-purin-9-ium-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-7H-purin-9-ium-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-7H-purin-9-ium-2,6-diamine is Nc1nc(NC2CCC(N)CC2)nc2[nH+]c[nH]c12.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-7H-purin-9-ium-2,6-diamine?
The InChIKey is SJKLQHMAPLTUAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17N7/c12-6-1-3-7(4-2-6)16-11-17-9(13)8-10(18-11)15-5-14-8/h5-7H,1-4,12H2,(H4,13,14,15,16,17,18)/p+1.
What are the key properties of 2-N-(4-aminocyclohexyl)-7H-purin-9-ium-2,6-diamine?
2-N-(4-aminocyclohexyl)-7H-purin-9-ium-2,6-diamine has a molecular weight of 248.31 g/mol, XLogP of 0.04, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-7H-purin-9-ium-2,6-diamine is sourced from PubChem (CID 123563507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).