potassium;2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide;ethane;hydride;iodomethane;methane

C54H66IKN12O7S6 — CID 161457279

About potassium;2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide;ethane;hydride;iodomethane;methane

potassium;2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide;ethane;hydride;iodomethane;methane (PubChem CID 161457279) has the molecular formula C54H66IKN12O7S6 and a molecular weight of 1353.60 g/mol. Its IUPAC name is potassium;2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide;ethane;hydride;iodomethane;methane.

Molecular Properties

• Compound Name: potassium;2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide;ethane;hydride;iodomethane;methane
• PubChem CID: 161457279
• Molecular Formula: C54H66IKN12O7S6
• Molecular Weight: 1353.60 g/mol
• Exact Mass: 1352.22
• IUPAC Name: potassium;2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide;ethane;hydride;iodomethane;methane
• SMILES: C.CC.CC.CI.CNC(=O)CC1NC(=O)c2csc(n2)-c2ccc(-c3nc(N)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C.[H-].[K+]
• InChI: InChI=1S/C48H46N12O7S6.2C2H6.CH3I.CH4.K.H/c1-21(2)25-13-31(61)36-22(3)72-47(59-36)27(14-34(62)50-4)53-41(65)29-18-68-43(55-29)24-11-12-26(45-57-33(49)20-71-45)52-37(24)28-17-69-46(54-28)30-19-70-48(56-30)39(40(64)23-9-7-6-8-10-23)58-35(63)15-51-42(66)38-32(16-67-5)73-44(25)60-38;3*1-2;;;/h6-12,17-21,25,27,39-40,64H,13-16,49H2,1-5H3,(H,50,62)(H,51,66)(H,53,65)(H,58,63);2*1-2H3;1H3;1H4;;/q;;;;;+1;-1
• InChIKey: XNSKGZJWSIUGIQ-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 279.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1353.60
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide;ethane;hydride;iodomethane;methane?

The IUPAC name of potassium;2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide;ethane;hydride;iodomethane;methane (CID 161457279) is potassium;2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide;ethane;hydride;iodomethane;methane.

What is the SMILES notation for potassium;2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide;ethane;hydride;iodomethane;methane?

The canonical SMILES for potassium;2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide;ethane;hydride;iodomethane;methane is C.CC.CC.CI.CNC(=O)CC1NC(=O)c2csc(n2)-c2ccc(-c3nc(N)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C.[H-].[K+].

What is the InChIKey of potassium;2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide;ethane;hydride;iodomethane;methane?

The InChIKey is XNSKGZJWSIUGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N12O7S6.2C2H6.CH3I.CH4.K.H/c1-21(2)25-13-31(61)36-22(3)72-47(59-36)27(14-34(62)50-4)53-41(65)29-18-68-43(55-29)24-11-12-26(45-57-33(49)20-71-45)52-37(24)28-17-69-46(54-28)30-19-70-48(56-30)39(40(64)23-9-7-6-8-10-23)58-35(63)15-51-42(66)38-32(16-67-5)73-44(25)60-38;3*1-2;;;/h6-12,17-21,25,27,39-40,64H,13-16,49H2,1-5H3,(H,50,62)(H,51,66)(H,53,65)(H,58,63);2*1-2H3;1H3;1H4;;/q;;;;;+1;-1.

What are the key properties of potassium;2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide;ethane;hydride;iodomethane;methane?

potassium;2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide;ethane;hydride;iodomethane;methane has a molecular weight of 1353.60 g/mol, XLogP of 8.64, 8 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide;ethane;hydride;iodomethane;methane is sourced from PubChem (CID 161457279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).