potassium;butane;4-[2-(5-carboxylatopentylamino)-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;bis(N,N-diethylethanamine);ethanamine;methane;2,3,5-trichloro-4-[2-[[6-(2,6-dichloro-4-sulfonatophenoxy)-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;hexafluorophosphate

C135H202Cl10F6KN14O31PS8-8 — CID 159033877

About potassium;butane;4-[2-(5-carboxylatopentylamino)-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;bis(N,N-diethylethanamine);ethanamine;methane;2,3,5-trichloro-4-[2-[[6-(2,6-dichloro-4-sulfonatophenoxy)-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;hexafluorophosphate

potassium;butane;4-[2-(5-carboxylatopentylamino)-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;bis(N,N-diethylethanamine);ethanamine;methane;2,3,5-trichloro-4-[2-[[6-(2,6-dichloro-4-sulfonatophenoxy)-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;hexafluorophosphate (PubChem CID 159033877) has the molecular formula C135H202Cl10F6KN14O31PS8-8 and a molecular weight of 3312.29 g/mol. Its IUPAC name is potassium;butane;4-[2-(5-carboxylatopentylamino)-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;bis(N,N-diethylethanamine);ethanamine;methane;2,3,5-trichloro-4-[2-[[6-(2,6-dichloro-4-sulfonatophenoxy)-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;hexafluorophosphate.

Molecular Properties

• Compound Name: potassium;butane;4-[2-(5-carboxylatopentylamino)-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;bis(N,N-diethylethanamine);ethanamine;methane;2,3,5-trichloro-4-[2-[[6-(2,6-dichloro-4-sulfonatophenoxy)-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;hexafluorophosphate
• PubChem CID: 159033877
• Molecular Formula: C135H202Cl10F6KN14O31PS8-8
• Molecular Weight: 3312.29 g/mol
• Exact Mass: 3304.86
• IUPAC Name: potassium;butane;4-[2-(5-carboxylatopentylamino)-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;bis(N,N-diethylethanamine);ethanamine;methane;2,3,5-trichloro-4-[2-[[6-(2,6-dichloro-4-sulfonatophenoxy)-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;hexafluorophosphate
• SMILES: C.C.CC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)[O-])Oc2c(S(=O)(=O)[O-])c3c(cc2=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)Oc2c(Cl)cc(S(=O)(=O)[O-])cc2Cl)c(Cl)c(Cl)c1C(=O)[O-])C(C)CC(C)(C)N=3.CC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)[O-])Oc2c(S(=O)(=O)[O-])c3c(cc2=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)[O-])c(Cl)c(Cl)c1C(=O)[O-])C(C)CC(C)(C)N=3.CCCC.CCCC.CCCC.CCCC.CCN.CCN.CCN.CCN.CCN(CC)CC.CCN(CC)CC.CN(C)C(Oc1c(Cl)cc(S(=O)(=O)[O-])cc1Cl)=[N+](C)C.F[P-](F)(F)(F)(F)F.[K+]
• InChI: InChI=1S/C46H46Cl5N3O15S4.C40H44Cl3N3O12S3.C11H14Cl2N2O4S.2C6H15N.4C4H10.4C2H7N.2CH4.F6P.K/c1-19-16-45(3,4)53-36-22(19)14-24-30(25-15-23-20(2)17-46(5,6)54-37(23)43(73(65,66)67)39(25)69-38(24)42(36)72(62,63)64)31-32(44(57)58)33(49)35(51)41(34(31)50)70-18-28(55)52-11-9-7-8-10-29(56)68-40-26(47)12-21(13-27(40)48)71(59,60)61;1-17-14-39(3,4)45-31-19(17)12-21-25(26-27(38(50)51)28(41)30(43)35(29(26)42)59-16-23(47)44-11-9-7-8-10-24(48)49)22-13-20-18(2)15-40(5,6)46-32(20)37(61(55,56)57)34(22)58-33(21)36(31)60(52,53)54;1-14(2)11(15(3)4)19-10-8(12)5-7(6-9(10)13)20(16,17)18;2*1-4-7(5-2)6-3;4*1-3-4-2;4*1-2-3;;;1-7(2,3,4,5)6;/h12-15,19-20,53H,7-11,16-18H2,1-6H3,(H,52,55)(H,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67);12-13,17-18,45H,7-11,14-16H2,1-6H3,(H,44,47)(H,48,49)(H,50,51)(H,52,53,54)(H,55,56,57);5-6H,1-4H3;2*4-6H2,1-3H3;4*3-4H2,1-2H3;4*2-3H2,1H3;2*1H4;;/q;;;;;;;;;;;;;;;-1;+1/p-8
• InChIKey: FXBZJMZNHUBACW-UHFFFAOYSA-F
• XLogP: 24.56
• TPSA: 741.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 43
• Rotatable Bonds: 40
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3312.29
LogP ≤ 5	24.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;butane;4-[2-(5-carboxylatopentylamino)-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;bis(N,N-diethylethanamine);ethanamine;methane;2,3,5-trichloro-4-[2-[[6-(2,6-dichloro-4-sulfonatophenoxy)-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;hexafluorophosphate?

The IUPAC name of potassium;butane;4-[2-(5-carboxylatopentylamino)-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;bis(N,N-diethylethanamine);ethanamine;methane;2,3,5-trichloro-4-[2-[[6-(2,6-dichloro-4-sulfonatophenoxy)-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;hexafluorophosphate (CID 159033877) is potassium;butane;4-[2-(5-carboxylatopentylamino)-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;bis(N,N-diethylethanamine);ethanamine;methane;2,3,5-trichloro-4-[2-[[6-(2,6-dichloro-4-sulfonatophenoxy)-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;hexafluorophosphate.

What is the SMILES notation for potassium;butane;4-[2-(5-carboxylatopentylamino)-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;bis(N,N-diethylethanamine);ethanamine;methane;2,3,5-trichloro-4-[2-[[6-(2,6-dichloro-4-sulfonatophenoxy)-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;hexafluorophosphate?

The canonical SMILES for potassium;butane;4-[2-(5-carboxylatopentylamino)-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;bis(N,N-diethylethanamine);ethanamine;methane;2,3,5-trichloro-4-[2-[[6-(2,6-dichloro-4-sulfonatophenoxy)-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;hexafluorophosphate is C.C.CC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)[O-])Oc2c(S(=O)(=O)[O-])c3c(cc2=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)Oc2c(Cl)cc(S(=O)(=O)[O-])cc2Cl)c(Cl)c(Cl)c1C(=O)[O-])C(C)CC(C)(C)N=3.CC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)[O-])Oc2c(S(=O)(=O)[O-])c3c(cc2=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)[O-])c(Cl)c(Cl)c1C(=O)[O-])C(C)CC(C)(C)N=3.CCCC.CCCC.CCCC.CCCC.CCN.CCN.CCN.CCN.CCN(CC)CC.CCN(CC)CC.CN(C)C(Oc1c(Cl)cc(S(=O)(=O)[O-])cc1Cl)=[N+](C)C.F[P-](F)(F)(F)(F)F.[K+].

What is the InChIKey of potassium;butane;4-[2-(5-carboxylatopentylamino)-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;bis(N,N-diethylethanamine);ethanamine;methane;2,3,5-trichloro-4-[2-[[6-(2,6-dichloro-4-sulfonatophenoxy)-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;hexafluorophosphate?

The InChIKey is FXBZJMZNHUBACW-UHFFFAOYSA-F. The full InChI is InChI=1S/C46H46Cl5N3O15S4.C40H44Cl3N3O12S3.C11H14Cl2N2O4S.2C6H15N.4C4H10.4C2H7N.2CH4.F6P.K/c1-19-16-45(3,4)53-36-22(19)14-24-30(25-15-23-20(2)17-46(5,6)54-37(23)43(73(65,66)67)39(25)69-38(24)42(36)72(62,63)64)31-32(44(57)58)33(49)35(51)41(34(31)50)70-18-28(55)52-11-9-7-8-10-29(56)68-40-26(47)12-21(13-27(40)48)71(59,60)61;1-17-14-39(3,4)45-31-19(17)12-21-25(26-27(38(50)51)28(41)30(43)35(29(26)42)59-16-23(47)44-11-9-7-8-10-24(48)49)22-13-20-18(2)15-40(5,6)46-32(20)37(61(55,56)57)34(22)58-33(21)36(31)60(52,53)54;1-14(2)11(15(3)4)19-10-8(12)5-7(6-9(10)13)20(16,17)18;2*1-4-7(5-2)6-3;4*1-3-4-2;4*1-2-3;;;1-7(2,3,4,5)6;/h12-15,19-20,53H,7-11,16-18H2,1-6H3,(H,52,55)(H,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67);12-13,17-18,45H,7-11,14-16H2,1-6H3,(H,44,47)(H,48,49)(H,50,51)(H,52,53,54)(H,55,56,57);5-6H,1-4H3;2*4-6H2,1-3H3;4*3-4H2,1-2H3;4*2-3H2,1H3;2*1H4;;/q;;;;;;;;;;;;;;;-1;+1/p-8.

What are the key properties of potassium;butane;4-[2-(5-carboxylatopentylamino)-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;bis(N,N-diethylethanamine);ethanamine;methane;2,3,5-trichloro-4-[2-[[6-(2,6-dichloro-4-sulfonatophenoxy)-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;hexafluorophosphate?

potassium;butane;4-[2-(5-carboxylatopentylamino)-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;bis(N,N-diethylethanamine);ethanamine;methane;2,3,5-trichloro-4-[2-[[6-(2,6-dichloro-4-sulfonatophenoxy)-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;hexafluorophosphate has a molecular weight of 3312.29 g/mol, XLogP of 24.56, 40 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;butane;4-[2-(5-carboxylatopentylamino)-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;bis(N,N-diethylethanamine);ethanamine;methane;2,3,5-trichloro-4-[2-[[6-(2,6-dichloro-4-sulfonatophenoxy)-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfonato-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoate;hexafluorophosphate is sourced from PubChem (CID 159033877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).