dipotassium;bis(6-piperidin-3-ylsulfanylisoquinolin-1-amine);carbonate

C29H34K2N6O3S2 — CID 69442683

IUPACdipotassium;bis(6-piperidin-3-ylsulfanylisoquinolin-1-amine);carbonate
SMILESNc1nccc2cc(SC3CCCNC3)ccc12.Nc1nccc2cc(SC3CCCNC3)ccc12.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/2C14H17N3S.CH2O3.2K/c2*15-14-13-4-3-11(8-10(13)5-7-17-14)18-12-2-1-6-16-9-12;2-1(3)4;;/h2*3-5,7-8,12,16H,1-2,6,9H2,(H2,15,17);(H2,2,3,4);;/q;;;2*+1/p-2
InChIKeyWADCTYHABMXUMR-UHFFFAOYSA-L
MW656.96 g/mol
LogP-3.12
Rot. Bonds4

About dipotassium;bis(6-piperidin-3-ylsulfanylisoquinolin-1-amine);carbonate

dipotassium;bis(6-piperidin-3-ylsulfanylisoquinolin-1-amine);carbonate (PubChem CID 69442683) has the molecular formula C29H34K2N6O3S2 and a molecular weight of 656.96 g/mol. Its IUPAC name is dipotassium;bis(6-piperidin-3-ylsulfanylisoquinolin-1-amine);carbonate.

Molecular Properties

Compound Namedipotassium;bis(6-piperidin-3-ylsulfanylisoquinolin-1-amine);carbonate
PubChem CID69442683
Molecular FormulaC29H34K2N6O3S2
Molecular Weight656.96 g/mol
Exact Mass656.14
IUPAC Namedipotassium;bis(6-piperidin-3-ylsulfanylisoquinolin-1-amine);carbonate
SMILESNc1nccc2cc(SC3CCCNC3)ccc12.Nc1nccc2cc(SC3CCCNC3)ccc12.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/2C14H17N3S.CH2O3.2K/c2*15-14-13-4-3-11(8-10(13)5-7-17-14)18-12-2-1-6-16-9-12;2-1(3)4;;/h2*3-5,7-8,12,16H,1-2,6,9H2,(H2,15,17);(H2,2,3,4);;/q;;;2*+1/p-2
InChIKeyWADCTYHABMXUMR-UHFFFAOYSA-L
XLogP-3.12
TPSA165.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.96
LogP ≤ 5-3.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of dipotassium;bis(6-piperidin-3-ylsulfanylisoquinolin-1-amine);carbonate?
The IUPAC name of dipotassium;bis(6-piperidin-3-ylsulfanylisoquinolin-1-amine);carbonate (CID 69442683) is dipotassium;bis(6-piperidin-3-ylsulfanylisoquinolin-1-amine);carbonate.
What is the SMILES notation for dipotassium;bis(6-piperidin-3-ylsulfanylisoquinolin-1-amine);carbonate?
The canonical SMILES for dipotassium;bis(6-piperidin-3-ylsulfanylisoquinolin-1-amine);carbonate is Nc1nccc2cc(SC3CCCNC3)ccc12.Nc1nccc2cc(SC3CCCNC3)ccc12.O=C([O-])[O-].[K+].[K+].
What is the InChIKey of dipotassium;bis(6-piperidin-3-ylsulfanylisoquinolin-1-amine);carbonate?
The InChIKey is WADCTYHABMXUMR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H17N3S.CH2O3.2K/c2*15-14-13-4-3-11(8-10(13)5-7-17-14)18-12-2-1-6-16-9-12;2-1(3)4;;/h2*3-5,7-8,12,16H,1-2,6,9H2,(H2,15,17);(H2,2,3,4);;/q;;;2*+1/p-2.
What are the key properties of dipotassium;bis(6-piperidin-3-ylsulfanylisoquinolin-1-amine);carbonate?
dipotassium;bis(6-piperidin-3-ylsulfanylisoquinolin-1-amine);carbonate has a molecular weight of 656.96 g/mol, XLogP of -3.12, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;bis(6-piperidin-3-ylsulfanylisoquinolin-1-amine);carbonate is sourced from PubChem (CID 69442683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).