dipotassium;2,22,26,27,31,32,36,37,41,42-decamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49,50-decone;diperchlorate;tetrahydrate

C40H58Cl2K2N20O22 — CID 139144377

IUPACdipotassium;2,22,26,27,31,32,36,37,41,42-decamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49,50-decone;diperchlorate;tetrahydrate
SMILESCC12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN(C3=O)C1(C)N1CN3C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN2C1=O)C4(C)C5%14C)C6(C)C7%13C)C8(C)C9%12C)C%10(C)C%113C.O.O.O.O.[K+].[K+].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C40H50N20O10.2ClHO4.2K.4H2O/c1-31-32(2)43-13-47-25(65)51-17-55-29(69)59-19-57-27(67)53-15-49-23(63)45(11-41(31)21(43)61)33(3)34(49,4)50-16-54-28(68)58(38(57,8)37(53,54)7)20-60-30(70)56(39(55,9)40(59,60)10)18-52-26(66)48(35(47,5)36(51,52)6)14-44(32)22(62)42(31)12-46(33)24(50)64;2*2-1(3,4)5;;;;;;/h11-20H2,1-10H3;2*(H,2,3,4,5);;;4*1H2/q;;;2*+1;;;;/p-2
InChIKeyIFNIATKQIVGJCQ-UHFFFAOYSA-L
MW1320.12 g/mol
LogP-19.62
Rot. Bonds

About dipotassium;2,22,26,27,31,32,36,37,41,42-decamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49,50-decone;diperchlorate;tetrahydrate

dipotassium;2,22,26,27,31,32,36,37,41,42-decamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49,50-decone;diperchlorate;tetrahydrate (PubChem CID 139144377) has the molecular formula C40H58Cl2K2N20O22 and a molecular weight of 1320.12 g/mol. Its IUPAC name is dipotassium;2,22,26,27,31,32,36,37,41,42-decamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49,50-decone;diperchlorate;tetrahydrate.

Molecular Properties

Compound Namedipotassium;2,22,26,27,31,32,36,37,41,42-decamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49,50-decone;diperchlorate;tetrahydrate
PubChem CID139144377
Molecular FormulaC40H58Cl2K2N20O22
Molecular Weight1320.12 g/mol
Exact Mass1318.27
IUPAC Namedipotassium;2,22,26,27,31,32,36,37,41,42-decamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49,50-decone;diperchlorate;tetrahydrate
SMILESCC12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN(C3=O)C1(C)N1CN3C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN2C1=O)C4(C)C5%14C)C6(C)C7%13C)C8(C)C9%12C)C%10(C)C%113C.O.O.O.O.[K+].[K+].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C40H50N20O10.2ClHO4.2K.4H2O/c1-31-32(2)43-13-47-25(65)51-17-55-29(69)59-19-57-27(67)53-15-49-23(63)45(11-41(31)21(43)61)33(3)34(49,4)50-16-54-28(68)58(38(57,8)37(53,54)7)20-60-30(70)56(39(55,9)40(59,60)10)18-52-26(66)48(35(47,5)36(51,52)6)14-44(32)22(62)42(31)12-46(33)24(50)64;2*2-1(3,4)5;;;;;;/h11-20H2,1-10H3;2*(H,2,3,4,5);;;4*1H2/q;;;2*+1;;;;/p-2
InChIKeyIFNIATKQIVGJCQ-UHFFFAOYSA-L
XLogP-19.62
TPSA545.98 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001320.12
LogP ≤ 5-19.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze dipotassium;2,22,26,27,31,32,36,37,41,42-decamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49,50-decone;diperchlorate;tetrahydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;2,22,26,27,31,32,36,37,41,42-decamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49,50-decone;diperchlorate;tetrahydrate?
The IUPAC name of dipotassium;2,22,26,27,31,32,36,37,41,42-decamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49,50-decone;diperchlorate;tetrahydrate (CID 139144377) is dipotassium;2,22,26,27,31,32,36,37,41,42-decamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49,50-decone;diperchlorate;tetrahydrate.
What is the SMILES notation for dipotassium;2,22,26,27,31,32,36,37,41,42-decamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49,50-decone;diperchlorate;tetrahydrate?
The canonical SMILES for dipotassium;2,22,26,27,31,32,36,37,41,42-decamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49,50-decone;diperchlorate;tetrahydrate is CC12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN(C3=O)C1(C)N1CN3C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN2C1=O)C4(C)C5%14C)C6(C)C7%13C)C8(C)C9%12C)C%10(C)C%113C.O.O.O.O.[K+].[K+].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of dipotassium;2,22,26,27,31,32,36,37,41,42-decamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49,50-decone;diperchlorate;tetrahydrate?
The InChIKey is IFNIATKQIVGJCQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H50N20O10.2ClHO4.2K.4H2O/c1-31-32(2)43-13-47-25(65)51-17-55-29(69)59-19-57-27(67)53-15-49-23(63)45(11-41(31)21(43)61)33(3)34(49,4)50-16-54-28(68)58(38(57,8)37(53,54)7)20-60-30(70)56(39(55,9)40(59,60)10)18-52-26(66)48(35(47,5)36(51,52)6)14-44(32)22(62)42(31)12-46(33)24(50)64;2*2-1(3,4)5;;;;;;/h11-20H2,1-10H3;2*(H,2,3,4,5);;;4*1H2/q;;;2*+1;;;;/p-2.
What are the key properties of dipotassium;2,22,26,27,31,32,36,37,41,42-decamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49,50-decone;diperchlorate;tetrahydrate?
dipotassium;2,22,26,27,31,32,36,37,41,42-decamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49,50-decone;diperchlorate;tetrahydrate has a molecular weight of 1320.12 g/mol, XLogP of -19.62, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2,22,26,27,31,32,36,37,41,42-decamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49,50-decone;diperchlorate;tetrahydrate is sourced from PubChem (CID 139144377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).