dipotassium;6-piperidin-3-ylsulfanylisoquinolin-1-amine;carbonate

C15H17K2N3O3S — CID 69442689

IUPACdipotassium;6-piperidin-3-ylsulfanylisoquinolin-1-amine;carbonate
SMILESNc1nccc2cc(SC3CCCNC3)ccc12.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/C14H17N3S.CH2O3.2K/c15-14-13-4-3-11(8-10(13)5-7-17-14)18-12-2-1-6-16-9-12;2-1(3)4;;/h3-5,7-8,12,16H,1-2,6,9H2,(H2,15,17);(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyUXMHAOBBMWZYNF-UHFFFAOYSA-L
MW397.58 g/mol
LogP-5.78
Rot. Bonds2

About dipotassium;6-piperidin-3-ylsulfanylisoquinolin-1-amine;carbonate

dipotassium;6-piperidin-3-ylsulfanylisoquinolin-1-amine;carbonate (PubChem CID 69442689) has the molecular formula C15H17K2N3O3S and a molecular weight of 397.58 g/mol. Its IUPAC name is dipotassium;6-piperidin-3-ylsulfanylisoquinolin-1-amine;carbonate.

Molecular Properties

Compound Namedipotassium;6-piperidin-3-ylsulfanylisoquinolin-1-amine;carbonate
PubChem CID69442689
Molecular FormulaC15H17K2N3O3S
Molecular Weight397.58 g/mol
Exact Mass397.03
IUPAC Namedipotassium;6-piperidin-3-ylsulfanylisoquinolin-1-amine;carbonate
SMILESNc1nccc2cc(SC3CCCNC3)ccc12.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/C14H17N3S.CH2O3.2K/c15-14-13-4-3-11(8-10(13)5-7-17-14)18-12-2-1-6-16-9-12;2-1(3)4;;/h3-5,7-8,12,16H,1-2,6,9H2,(H2,15,17);(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyUXMHAOBBMWZYNF-UHFFFAOYSA-L
XLogP-5.78
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.58
LogP ≤ 5-5.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dipotassium;6-piperidin-3-ylsulfanylisoquinolin-1-amine;carbonate?
The IUPAC name of dipotassium;6-piperidin-3-ylsulfanylisoquinolin-1-amine;carbonate (CID 69442689) is dipotassium;6-piperidin-3-ylsulfanylisoquinolin-1-amine;carbonate.
What is the SMILES notation for dipotassium;6-piperidin-3-ylsulfanylisoquinolin-1-amine;carbonate?
The canonical SMILES for dipotassium;6-piperidin-3-ylsulfanylisoquinolin-1-amine;carbonate is Nc1nccc2cc(SC3CCCNC3)ccc12.O=C([O-])[O-].[K+].[K+].
What is the InChIKey of dipotassium;6-piperidin-3-ylsulfanylisoquinolin-1-amine;carbonate?
The InChIKey is UXMHAOBBMWZYNF-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H17N3S.CH2O3.2K/c15-14-13-4-3-11(8-10(13)5-7-17-14)18-12-2-1-6-16-9-12;2-1(3)4;;/h3-5,7-8,12,16H,1-2,6,9H2,(H2,15,17);(H2,2,3,4);;/q;;2*+1/p-2.
What are the key properties of dipotassium;6-piperidin-3-ylsulfanylisoquinolin-1-amine;carbonate?
dipotassium;6-piperidin-3-ylsulfanylisoquinolin-1-amine;carbonate has a molecular weight of 397.58 g/mol, XLogP of -5.78, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;6-piperidin-3-ylsulfanylisoquinolin-1-amine;carbonate is sourced from PubChem (CID 69442689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).