dipotassium;bis(6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine);carbonate

C31H38K2N6O3S2 — CID 69032904

IUPACdipotassium;bis(6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine);carbonate
SMILESNc1nccc2cc(SC3CCC(N)CC3)ccc12.Nc1nccc2cc(SC3CCC(N)CC3)ccc12.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/2C15H19N3S.CH2O3.2K/c2*16-11-1-3-12(4-2-11)19-13-5-6-14-10(9-13)7-8-18-15(14)17;2-1(3)4;;/h2*5-9,11-12H,1-4,16H2,(H2,17,18);(H2,2,3,4);;/q;;;2*+1/p-2
InChIKeyRXYWCECFCJGGSZ-UHFFFAOYSA-L
MW685.01 g/mol
LogP-2.08
Rot. Bonds4

About dipotassium;bis(6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine);carbonate

dipotassium;bis(6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine);carbonate (PubChem CID 69032904) has the molecular formula C31H38K2N6O3S2 and a molecular weight of 685.01 g/mol. Its IUPAC name is dipotassium;bis(6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine);carbonate.

Molecular Properties

Compound Namedipotassium;bis(6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine);carbonate
PubChem CID69032904
Molecular FormulaC31H38K2N6O3S2
Molecular Weight685.01 g/mol
Exact Mass684.17
IUPAC Namedipotassium;bis(6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine);carbonate
SMILESNc1nccc2cc(SC3CCC(N)CC3)ccc12.Nc1nccc2cc(SC3CCC(N)CC3)ccc12.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/2C15H19N3S.CH2O3.2K/c2*16-11-1-3-12(4-2-11)19-13-5-6-14-10(9-13)7-8-18-15(14)17;2-1(3)4;;/h2*5-9,11-12H,1-4,16H2,(H2,17,18);(H2,2,3,4);;/q;;;2*+1/p-2
InChIKeyRXYWCECFCJGGSZ-UHFFFAOYSA-L
XLogP-2.08
TPSA193.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.01
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

5-(4-Cyclohexylsulfinylphenyl)isoquinolin-1-amine;5-(trifluoromethyl)pyridin-2-amine
CID 164878058
5-[4-[4-[[5-(Trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]isoquinolin-1-amine
CID 164878142
6-(Piperidin-3-ylsulfanyl)isoquinolin-1-ylamine
CID 16222564
6-Piperidin-4-ylsulfanylisoquinolin-1-amine
CID 16222571
trans-6-(4-Aminocyclohexylsulfanyl)isoquinolin-1-ylamine
CID 24737668
Potassium;6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine;hydrogen carbonate
CID 69032901
Dipotassium;6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine;carbonate
CID 69032906
Potassium;hydrogen carbonate;6-piperidin-3-ylsulfanylisoquinolin-1-amine
CID 69442681
Dipotassium;bis(6-piperidin-3-ylsulfanylisoquinolin-1-amine);carbonate
CID 69442683
6-(Piperidin-3-ylsulfanyl)isoquinolin-1-ylamine Potassium carbonate
CID 69442689
Potassium [[6-(4-aminocyclohexyl)sulfanylisoquinolin-1-yl]amino] carbonate
CID 87665730
Potassium [(6-piperidin-3-ylsulfanylisoquinolin-1-yl)amino] carbonate
CID 87835901

Frequently Asked Questions

What is the IUPAC name of dipotassium;bis(6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine);carbonate?
The IUPAC name of dipotassium;bis(6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine);carbonate (CID 69032904) is dipotassium;bis(6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine);carbonate.
What is the SMILES notation for dipotassium;bis(6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine);carbonate?
The canonical SMILES for dipotassium;bis(6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine);carbonate is Nc1nccc2cc(SC3CCC(N)CC3)ccc12.Nc1nccc2cc(SC3CCC(N)CC3)ccc12.O=C([O-])[O-].[K+].[K+].
What is the InChIKey of dipotassium;bis(6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine);carbonate?
The InChIKey is RXYWCECFCJGGSZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H19N3S.CH2O3.2K/c2*16-11-1-3-12(4-2-11)19-13-5-6-14-10(9-13)7-8-18-15(14)17;2-1(3)4;;/h2*5-9,11-12H,1-4,16H2,(H2,17,18);(H2,2,3,4);;/q;;;2*+1/p-2.
What are the key properties of dipotassium;bis(6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine);carbonate?
dipotassium;bis(6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine);carbonate has a molecular weight of 685.01 g/mol, XLogP of -2.08, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;bis(6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine);carbonate is sourced from PubChem (CID 69032904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).