dipotassium;bis(2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol);2-(2,4-diaminophenoxy)ethanol;hydride;2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-amine;oxido formate;trichloride;hydrochloride

C70H100Cl4K2N18O12 — CID 161051120

IUPACdipotassium;bis(2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol);2-(2,4-diaminophenoxy)ethanol;hydride;2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-amine;oxido formate;trichloride;hydrochloride
SMILESC[N+]1(CCOc2nn3ccccc3c2N)CCCCC1.Cl.Nc1ccc(OCCO)c(N)c1.O=CO[O-].[Cl-].[Cl-].[Cl-].[H-].[H]/N=C1\C=C(N)C(OCCO)=C\C1=N/c1c(OCC[N+]2(C)CCCCC2)nn2ccccc12.[H]/N=C1\C=C(N)C(OCCO)=C\C1=N/c1c(OCC[N+]2(C)CCCCC2)nn2ccccc12.[K+].[K+]
InChIInChI=1S/2C23H31N6O3.C15H23N4O.C8H12N2O2.CH2O3.4ClH.2K.H/c2*1-29(9-5-2-6-10-29)11-13-32-23-22(20-7-3-4-8-28(20)27-23)26-19-16-21(31-14-12-30)18(25)15-17(19)24;1-19(9-5-2-6-10-19)11-12-20-15-14(16)13-7-3-4-8-18(13)17-15;9-6-1-2-8(7(10)5-6)12-4-3-11;2-1-4-3;;;;;;;/h2*3-4,7-8,15-16,24,30H,2,5-6,9-14,25H2,1H3;3-4,7-8H,2,5-6,9-12,16H2,1H3;1-2,5,11H,3-4,9-10H2;1,3H;4*1H;;;/q3*+1;;;;;;;2*+1;-1/p-4/b2*24-17+,26-19+;;;;;;;;;;
InChIKeyHIHMISROGXTYNN-KTKVICSUSA-J
MW1605.69 g/mol
LogP-9.49
Rot. Bonds24

About dipotassium;bis(2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol);2-(2,4-diaminophenoxy)ethanol;hydride;2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-amine;oxido formate;trichloride;hydrochloride

dipotassium;bis(2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol);2-(2,4-diaminophenoxy)ethanol;hydride;2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-amine;oxido formate;trichloride;hydrochloride (PubChem CID 161051120) has the molecular formula C70H100Cl4K2N18O12 and a molecular weight of 1605.69 g/mol. Its IUPAC name is dipotassium;bis(2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol);2-(2,4-diaminophenoxy)ethanol;hydride;2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-amine;oxido formate;trichloride;hydrochloride.

Molecular Properties

Compound Namedipotassium;bis(2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol);2-(2,4-diaminophenoxy)ethanol;hydride;2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-amine;oxido formate;trichloride;hydrochloride
PubChem CID161051120
Molecular FormulaC70H100Cl4K2N18O12
Molecular Weight1605.69 g/mol
Exact Mass1602.58
IUPAC Namedipotassium;bis(2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol);2-(2,4-diaminophenoxy)ethanol;hydride;2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-amine;oxido formate;trichloride;hydrochloride
SMILESC[N+]1(CCOc2nn3ccccc3c2N)CCCCC1.Cl.Nc1ccc(OCCO)c(N)c1.O=CO[O-].[Cl-].[Cl-].[Cl-].[H-].[H]/N=C1\C=C(N)C(OCCO)=C\C1=N/c1c(OCC[N+]2(C)CCCCC2)nn2ccccc12.[H]/N=C1\C=C(N)C(OCCO)=C\C1=N/c1c(OCC[N+]2(C)CCCCC2)nn2ccccc12.[K+].[K+]
InChIInChI=1S/2C23H31N6O3.C15H23N4O.C8H12N2O2.CH2O3.4ClH.2K.H/c2*1-29(9-5-2-6-10-29)11-13-32-23-22(20-7-3-4-8-28(20)27-23)26-19-16-21(31-14-12-30)18(25)15-17(19)24;1-19(9-5-2-6-10-19)11-12-20-15-14(16)13-7-3-4-8-18(13)17-15;9-6-1-2-8(7(10)5-6)12-4-3-11;2-1-4-3;;;;;;;/h2*3-4,7-8,15-16,24,30H,2,5-6,9-14,25H2,1H3;3-4,7-8H,2,5-6,9-12,16H2,1H3;1-2,5,11H,3-4,9-10H2;1,3H;4*1H;;;/q3*+1;;;;;;;2*+1;-1/p-4/b2*24-17+,26-19+;;;;;;;;;;
InChIKeyHIHMISROGXTYNN-KTKVICSUSA-J
XLogP-9.49
TPSA419.85 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001605.69
LogP ≤ 5-9.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;bis(2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol);2-(2,4-diaminophenoxy)ethanol;hydride;2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-amine;oxido formate;trichloride;hydrochloride?
The IUPAC name of dipotassium;bis(2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol);2-(2,4-diaminophenoxy)ethanol;hydride;2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-amine;oxido formate;trichloride;hydrochloride (CID 161051120) is dipotassium;bis(2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol);2-(2,4-diaminophenoxy)ethanol;hydride;2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-amine;oxido formate;trichloride;hydrochloride.
What is the SMILES notation for dipotassium;bis(2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol);2-(2,4-diaminophenoxy)ethanol;hydride;2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-amine;oxido formate;trichloride;hydrochloride?
The canonical SMILES for dipotassium;bis(2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol);2-(2,4-diaminophenoxy)ethanol;hydride;2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-amine;oxido formate;trichloride;hydrochloride is C[N+]1(CCOc2nn3ccccc3c2N)CCCCC1.Cl.Nc1ccc(OCCO)c(N)c1.O=CO[O-].[Cl-].[Cl-].[Cl-].[H-].[H]/N=C1\C=C(N)C(OCCO)=C\C1=N/c1c(OCC[N+]2(C)CCCCC2)nn2ccccc12.[H]/N=C1\C=C(N)C(OCCO)=C\C1=N/c1c(OCC[N+]2(C)CCCCC2)nn2ccccc12.[K+].[K+].
What is the InChIKey of dipotassium;bis(2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol);2-(2,4-diaminophenoxy)ethanol;hydride;2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-amine;oxido formate;trichloride;hydrochloride?
The InChIKey is HIHMISROGXTYNN-KTKVICSUSA-J. The full InChI is InChI=1S/2C23H31N6O3.C15H23N4O.C8H12N2O2.CH2O3.4ClH.2K.H/c2*1-29(9-5-2-6-10-29)11-13-32-23-22(20-7-3-4-8-28(20)27-23)26-19-16-21(31-14-12-30)18(25)15-17(19)24;1-19(9-5-2-6-10-19)11-12-20-15-14(16)13-7-3-4-8-18(13)17-15;9-6-1-2-8(7(10)5-6)12-4-3-11;2-1-4-3;;;;;;;/h2*3-4,7-8,15-16,24,30H,2,5-6,9-14,25H2,1H3;3-4,7-8H,2,5-6,9-12,16H2,1H3;1-2,5,11H,3-4,9-10H2;1,3H;4*1H;;;/q3*+1;;;;;;;2*+1;-1/p-4/b2*24-17+,26-19+;;;;;;;;;;.
What are the key properties of dipotassium;bis(2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol);2-(2,4-diaminophenoxy)ethanol;hydride;2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-amine;oxido formate;trichloride;hydrochloride?
dipotassium;bis(2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol);2-(2,4-diaminophenoxy)ethanol;hydride;2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-amine;oxido formate;trichloride;hydrochloride has a molecular weight of 1605.69 g/mol, XLogP of -9.49, 24 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;bis(2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol);2-(2,4-diaminophenoxy)ethanol;hydride;2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-amine;oxido formate;trichloride;hydrochloride is sourced from PubChem (CID 161051120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).