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

C16H19K2N3O3S — CID 69032906

IUPACdipotassium;6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine;carbonate
SMILESNc1nccc2cc(SC3CCC(N)CC3)ccc12.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/C15H19N3S.CH2O3.2K/c16-11-1-3-12(4-2-11)19-13-5-6-14-10(9-13)7-8-18-15(14)17;2-1(3)4;;/h5-9,11-12H,1-4,16H2,(H2,17,18);(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyIJMNPTICXFJVST-UHFFFAOYSA-L
MW411.61 g/mol
LogP-5.26
Rot. Bonds2

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

dipotassium;6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine;carbonate (PubChem CID 69032906) has the molecular formula C16H19K2N3O3S and a molecular weight of 411.61 g/mol. Its IUPAC name is dipotassium;6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine;carbonate.

Molecular Properties

Compound Namedipotassium;6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine;carbonate
PubChem CID69032906
Molecular FormulaC16H19K2N3O3S
Molecular Weight411.61 g/mol
Exact Mass411.04
IUPAC Namedipotassium;6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine;carbonate
SMILESNc1nccc2cc(SC3CCC(N)CC3)ccc12.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/C15H19N3S.CH2O3.2K/c16-11-1-3-12(4-2-11)19-13-5-6-14-10(9-13)7-8-18-15(14)17;2-1(3)4;;/h5-9,11-12H,1-4,16H2,(H2,17,18);(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyIJMNPTICXFJVST-UHFFFAOYSA-L
XLogP-5.26
TPSA128.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.61
LogP ≤ 5-5.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(7-(isopropylthio)isoquinolin-3-yl)cyclopropanecarboxamide
CID 57411213
N-(7-(phenylthio)isoquinolin-3-yl)cyclopropanecarboxamide
CID 68095272
7-(Trifluoromethylsulfanyl)isoquinolin-1-amine
CID 81881433
7-(Benzenesulfonyl)-1-piperazin-1-ylisoquinoline
CID 10000442
1-amino-N-(2-aminoethyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide
CID 10478060
1-amino-N-(3-aminopropyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide
CID 10478849
6-(Piperidin-3-ylsulfanyl)isoquinolin-1-ylamine
CID 16222564
6-[(3R)-pyrrolidin-3-yl]sulfanylisoquinolin-1-amine
CID 16222566
6-[(3S)-pyrrolidin-3-yl]sulfanylisoquinolin-1-amine
CID 16222568
6-Piperidin-4-ylsulfanylisoquinolin-1-amine
CID 16222571
7-Tert-butylsulfonylisoquinolin-1-amine
CID 20680862
N-[(1-Amino-5-isoquinolyl)sulfonyl]-N-[2-(phenylsulfonyl)ethyl]ethylenediamine hydrochloride
CID 21979847

Frequently Asked Questions

What is the IUPAC name of dipotassium;6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine;carbonate?
The IUPAC name of dipotassium;6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine;carbonate (CID 69032906) is dipotassium;6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine;carbonate.
What is the SMILES notation for dipotassium;6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine;carbonate?
The canonical SMILES for dipotassium;6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine;carbonate is Nc1nccc2cc(SC3CCC(N)CC3)ccc12.O=C([O-])[O-].[K+].[K+].
What is the InChIKey of dipotassium;6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine;carbonate?
The InChIKey is IJMNPTICXFJVST-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H19N3S.CH2O3.2K/c16-11-1-3-12(4-2-11)19-13-5-6-14-10(9-13)7-8-18-15(14)17;2-1(3)4;;/h5-9,11-12H,1-4,16H2,(H2,17,18);(H2,2,3,4);;/q;;2*+1/p-2.
What are the key properties of dipotassium;6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine;carbonate?
dipotassium;6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine;carbonate has a molecular weight of 411.61 g/mol, XLogP of -5.26, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;6-(4-aminocyclohexyl)sulfanylisoquinolin-1-amine;carbonate is sourced from PubChem (CID 69032906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).