hexasodium;3,5-dichloro-4-[6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoyl]oxybenzenesulfonate;6-[3-[[38-[dimethyl-[3-[[5-[tris(3-sulfonatopropyl)azaniumyl]-2-[3-[tris(3-sulfonatopropyl)azaniumyl]propyl]pentanoyl]amino]propyl]silyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate;(2,3,5,6-tetrafluorophenyl) 6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate

C196H228Cl2F4N32Na6O45S7Si9 — CID 163770718

IUPAChexasodium;3,5-dichloro-4-[6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoyl]oxybenzenesulfonate;6-[3-[[38-[dimethyl-[3-[[5-[tris(3-sulfonatopropyl)azaniumyl]-2-[3-[tris(3-sulfonatopropyl)azaniumyl]propyl]pentanoyl]amino]propyl]silyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate;(2,3,5,6-tetrafluorophenyl) 6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate
SMILESCOCCOCCOCC(=O)NCCC[Si](C)(C)O[Si]1(O[Si](C)(C)CCCNC(=O)CCCCC(=O)Oc2c(Cl)cc(S(=O)(=O)[O-])cc2Cl)n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12.COCCOCCOCC(=O)NCCC[Si](C)(C)O[Si]1(O[Si](C)(C)CCCNC(=O)CCCCC(=O)Oc2c(F)c(F)cc(F)c2F)n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12.C[Si](C)(CCCNC(=O)CCCCC(=O)[O-])O[Si]1(O[Si](C)(C)CCCNC(=O)C(CCC[N+](CCCS(=O)(=O)[O-])(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])CCC[N+](CCCS(=O)(=O)[O-])(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C74H104N12O24S6Si3.C61H66Cl2N10O12SSi3.C61H64F4N10O9Si3.6Na/c1-117(2,53-17-37-75-64(87)35-13-14-36-65(88)89)109-119(83-70-60-31-9-10-32-61(60)72(83)81-68-58-29-7-8-30-59(58)69(78-68)82-73-63-34-12-11-33-62(63)71(84(73)119)80-67-57-28-6-5-27-56(57)66(77-67)79-70)110-118(3,4)54-18-38-76-74(90)55(25-15-39-85(41-19-47-111(91,92)93,42-20-48-112(94,95)96)43-21-49-113(97,98)99)26-16-40-86(44-22-50-114(100,101)102,45-23-51-115(103,104)105)46-24-52-116(106,107)108;1-80-30-31-81-32-33-82-38-51(75)65-29-17-35-88(4,5)85-89(84-87(2,3)34-16-28-64-50(74)26-14-15-27-52(76)83-53-48(62)36-39(37-49(53)63)86(77,78)79)72-58-44-22-10-11-23-45(44)60(72)70-56-42-20-8-9-21-43(42)57(67-56)71-61-47-25-13-12-24-46(47)59(73(61)89)69-55-41-19-7-6-18-40(41)54(66-55)68-58;1-79-30-31-80-32-33-81-37-49(77)67-29-17-35-86(4,5)84-87(83-85(2,3)34-16-28-66-48(76)26-14-15-27-50(78)82-53-51(64)46(62)36-47(63)52(53)65)74-58-42-22-10-11-23-43(42)60(74)72-56-40-20-8-9-21-41(40)57(69-56)73-61-45-25-13-12-24-44(45)59(75(61)87)71-55-39-19-7-6-18-38(39)54(68-55)70-58;;;;;;/h5-12,27-34,55H,13-26,35-54H2,1-4H3,(H7-2,75,76,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108);6-13,18-25,36-37H,14-17,26-35,38H2,1-5H3,(H,64,74)(H,65,75)(H,77,78,79);6-13,18-25,36H,14-17,26-35,37H2,1-5H3,(H,66,76)(H,67,77);;;;;;/q;;;6*+1/p-6/b79-66-,79-70-,80-67-,80-71-,81-68-,81-72-,82-69-,82-73-;68-54-,68-58-,69-55-,69-59-,70-56-,70-60-,71-57-,71-61-;70-54-,70-58-,71-55-,71-59-,72-56-,72-60-,73-57-,73-61-;;;;;;
InChIKeyMGEDWXPEDNSQLZ-GTPBETDXSA-H
MW4514.24 g/mol
LogP3.70
Rot. Bonds103

About hexasodium;3,5-dichloro-4-[6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoyl]oxybenzenesulfonate;6-[3-[[38-[dimethyl-[3-[[5-[tris(3-sulfonatopropyl)azaniumyl]-2-[3-[tris(3-sulfonatopropyl)azaniumyl]propyl]pentanoyl]amino]propyl]silyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate;(2,3,5,6-tetrafluorophenyl) 6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate

hexasodium;3,5-dichloro-4-[6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoyl]oxybenzenesulfonate;6-[3-[[38-[dimethyl-[3-[[5-[tris(3-sulfonatopropyl)azaniumyl]-2-[3-[tris(3-sulfonatopropyl)azaniumyl]propyl]pentanoyl]amino]propyl]silyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate;(2,3,5,6-tetrafluorophenyl) 6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate (PubChem CID 163770718) has the molecular formula C196H228Cl2F4N32Na6O45S7Si9 and a molecular weight of 4514.24 g/mol. Its IUPAC name is hexasodium;3,5-dichloro-4-[6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoyl]oxybenzenesulfonate;6-[3-[[38-[dimethyl-[3-[[5-[tris(3-sulfonatopropyl)azaniumyl]-2-[3-[tris(3-sulfonatopropyl)azaniumyl]propyl]pentanoyl]amino]propyl]silyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate;(2,3,5,6-tetrafluorophenyl) 6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate.

Molecular Properties

Compound Namehexasodium;3,5-dichloro-4-[6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoyl]oxybenzenesulfonate;6-[3-[[38-[dimethyl-[3-[[5-[tris(3-sulfonatopropyl)azaniumyl]-2-[3-[tris(3-sulfonatopropyl)azaniumyl]propyl]pentanoyl]amino]propyl]silyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate;(2,3,5,6-tetrafluorophenyl) 6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate
PubChem CID163770718
Molecular FormulaC196H228Cl2F4N32Na6O45S7Si9
Molecular Weight4514.24 g/mol
Exact Mass4509.12
IUPAC Namehexasodium;3,5-dichloro-4-[6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoyl]oxybenzenesulfonate;6-[3-[[38-[dimethyl-[3-[[5-[tris(3-sulfonatopropyl)azaniumyl]-2-[3-[tris(3-sulfonatopropyl)azaniumyl]propyl]pentanoyl]amino]propyl]silyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate;(2,3,5,6-tetrafluorophenyl) 6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate
SMILESCOCCOCCOCC(=O)NCCC[Si](C)(C)O[Si]1(O[Si](C)(C)CCCNC(=O)CCCCC(=O)Oc2c(Cl)cc(S(=O)(=O)[O-])cc2Cl)n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12.COCCOCCOCC(=O)NCCC[Si](C)(C)O[Si]1(O[Si](C)(C)CCCNC(=O)CCCCC(=O)Oc2c(F)c(F)cc(F)c2F)n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12.C[Si](C)(CCCNC(=O)CCCCC(=O)[O-])O[Si]1(O[Si](C)(C)CCCNC(=O)C(CCC[N+](CCCS(=O)(=O)[O-])(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])CCC[N+](CCCS(=O)(=O)[O-])(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C74H104N12O24S6Si3.C61H66Cl2N10O12SSi3.C61H64F4N10O9Si3.6Na/c1-117(2,53-17-37-75-64(87)35-13-14-36-65(88)89)109-119(83-70-60-31-9-10-32-61(60)72(83)81-68-58-29-7-8-30-59(58)69(78-68)82-73-63-34-12-11-33-62(63)71(84(73)119)80-67-57-28-6-5-27-56(57)66(77-67)79-70)110-118(3,4)54-18-38-76-74(90)55(25-15-39-85(41-19-47-111(91,92)93,42-20-48-112(94,95)96)43-21-49-113(97,98)99)26-16-40-86(44-22-50-114(100,101)102,45-23-51-115(103,104)105)46-24-52-116(106,107)108;1-80-30-31-81-32-33-82-38-51(75)65-29-17-35-88(4,5)85-89(84-87(2,3)34-16-28-64-50(74)26-14-15-27-52(76)83-53-48(62)36-39(37-49(53)63)86(77,78)79)72-58-44-22-10-11-23-45(44)60(72)70-56-42-20-8-9-21-43(42)57(67-56)71-61-47-25-13-12-24-46(47)59(73(61)89)69-55-41-19-7-6-18-40(41)54(66-55)68-58;1-79-30-31-80-32-33-81-37-49(77)67-29-17-35-86(4,5)84-87(83-85(2,3)34-16-28-66-48(76)26-14-15-27-50(78)82-53-51(64)46(62)36-47(63)52(53)65)74-58-42-22-10-11-23-43(42)60(74)72-56-40-20-8-9-21-41(40)57(69-56)73-61-45-25-13-12-24-44(45)59(75(61)87)71-55-39-19-7-6-18-38(39)54(68-55)70-58;;;;;;/h5-12,27-34,55H,13-26,35-54H2,1-4H3,(H7-2,75,76,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108);6-13,18-25,36-37H,14-17,26-35,38H2,1-5H3,(H,64,74)(H,65,75)(H,77,78,79);6-13,18-25,36H,14-17,26-35,37H2,1-5H3,(H,66,76)(H,67,77);;;;;;/q;;;6*+1/p-6/b79-66-,79-70-,80-67-,80-71-,81-68-,81-72-,82-69-,82-73-;68-54-,68-58-,69-55-,69-59-,70-56-,70-60-,71-57-,71-61-;70-54-,70-58-,71-55-,71-59-,72-56-,72-60-,73-57-,73-61-;;;;;;
InChIKeyMGEDWXPEDNSQLZ-GTPBETDXSA-H
XLogP3.70
TPSA1030.55 Ų
H-Bond Donors6
H-Bond Acceptors69
Rotatable Bonds103
Heavy Atoms301
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004514.24
LogP ≤ 53.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1069

Analyze hexasodium;3,5-dichloro-4-[6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoyl]oxybenzenesulfonate;6-[3-[[38-[dimethyl-[3-[[5-[tris(3-sulfonatopropyl)azaniumyl]-2-[3-[tris(3-sulfonatopropyl)azaniumyl]propyl]pentanoyl]amino]propyl]silyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate;(2,3,5,6-tetrafluorophenyl) 6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate with MolForge

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What is the IUPAC name of hexasodium;3,5-dichloro-4-[6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoyl]oxybenzenesulfonate;6-[3-[[38-[dimethyl-[3-[[5-[tris(3-sulfonatopropyl)azaniumyl]-2-[3-[tris(3-sulfonatopropyl)azaniumyl]propyl]pentanoyl]amino]propyl]silyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate;(2,3,5,6-tetrafluorophenyl) 6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate?
The IUPAC name of hexasodium;3,5-dichloro-4-[6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoyl]oxybenzenesulfonate;6-[3-[[38-[dimethyl-[3-[[5-[tris(3-sulfonatopropyl)azaniumyl]-2-[3-[tris(3-sulfonatopropyl)azaniumyl]propyl]pentanoyl]amino]propyl]silyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate;(2,3,5,6-tetrafluorophenyl) 6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate (CID 163770718) is hexasodium;3,5-dichloro-4-[6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoyl]oxybenzenesulfonate;6-[3-[[38-[dimethyl-[3-[[5-[tris(3-sulfonatopropyl)azaniumyl]-2-[3-[tris(3-sulfonatopropyl)azaniumyl]propyl]pentanoyl]amino]propyl]silyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate;(2,3,5,6-tetrafluorophenyl) 6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate.
What is the SMILES notation for hexasodium;3,5-dichloro-4-[6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoyl]oxybenzenesulfonate;6-[3-[[38-[dimethyl-[3-[[5-[tris(3-sulfonatopropyl)azaniumyl]-2-[3-[tris(3-sulfonatopropyl)azaniumyl]propyl]pentanoyl]amino]propyl]silyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate;(2,3,5,6-tetrafluorophenyl) 6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate?
The canonical SMILES for hexasodium;3,5-dichloro-4-[6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoyl]oxybenzenesulfonate;6-[3-[[38-[dimethyl-[3-[[5-[tris(3-sulfonatopropyl)azaniumyl]-2-[3-[tris(3-sulfonatopropyl)azaniumyl]propyl]pentanoyl]amino]propyl]silyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate;(2,3,5,6-tetrafluorophenyl) 6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate is COCCOCCOCC(=O)NCCC[Si](C)(C)O[Si]1(O[Si](C)(C)CCCNC(=O)CCCCC(=O)Oc2c(Cl)cc(S(=O)(=O)[O-])cc2Cl)n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12.COCCOCCOCC(=O)NCCC[Si](C)(C)O[Si]1(O[Si](C)(C)CCCNC(=O)CCCCC(=O)Oc2c(F)c(F)cc(F)c2F)n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12.C[Si](C)(CCCNC(=O)CCCCC(=O)[O-])O[Si]1(O[Si](C)(C)CCCNC(=O)C(CCC[N+](CCCS(=O)(=O)[O-])(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])CCC[N+](CCCS(=O)(=O)[O-])(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;3,5-dichloro-4-[6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoyl]oxybenzenesulfonate;6-[3-[[38-[dimethyl-[3-[[5-[tris(3-sulfonatopropyl)azaniumyl]-2-[3-[tris(3-sulfonatopropyl)azaniumyl]propyl]pentanoyl]amino]propyl]silyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate;(2,3,5,6-tetrafluorophenyl) 6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate?
The InChIKey is MGEDWXPEDNSQLZ-GTPBETDXSA-H. The full InChI is InChI=1S/C74H104N12O24S6Si3.C61H66Cl2N10O12SSi3.C61H64F4N10O9Si3.6Na/c1-117(2,53-17-37-75-64(87)35-13-14-36-65(88)89)109-119(83-70-60-31-9-10-32-61(60)72(83)81-68-58-29-7-8-30-59(58)69(78-68)82-73-63-34-12-11-33-62(63)71(84(73)119)80-67-57-28-6-5-27-56(57)66(77-67)79-70)110-118(3,4)54-18-38-76-74(90)55(25-15-39-85(41-19-47-111(91,92)93,42-20-48-112(94,95)96)43-21-49-113(97,98)99)26-16-40-86(44-22-50-114(100,101)102,45-23-51-115(103,104)105)46-24-52-116(106,107)108;1-80-30-31-81-32-33-82-38-51(75)65-29-17-35-88(4,5)85-89(84-87(2,3)34-16-28-64-50(74)26-14-15-27-52(76)83-53-48(62)36-39(37-49(53)63)86(77,78)79)72-58-44-22-10-11-23-45(44)60(72)70-56-42-20-8-9-21-43(42)57(67-56)71-61-47-25-13-12-24-46(47)59(73(61)89)69-55-41-19-7-6-18-40(41)54(66-55)68-58;1-79-30-31-80-32-33-81-37-49(77)67-29-17-35-86(4,5)84-87(83-85(2,3)34-16-28-66-48(76)26-14-15-27-50(78)82-53-51(64)46(62)36-47(63)52(53)65)74-58-42-22-10-11-23-43(42)60(74)72-56-40-20-8-9-21-41(40)57(69-56)73-61-45-25-13-12-24-44(45)59(75(61)87)71-55-39-19-7-6-18-38(39)54(68-55)70-58;;;;;;/h5-12,27-34,55H,13-26,35-54H2,1-4H3,(H7-2,75,76,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108);6-13,18-25,36-37H,14-17,26-35,38H2,1-5H3,(H,64,74)(H,65,75)(H,77,78,79);6-13,18-25,36H,14-17,26-35,37H2,1-5H3,(H,66,76)(H,67,77);;;;;;/q;;;6*+1/p-6/b79-66-,79-70-,80-67-,80-71-,81-68-,81-72-,82-69-,82-73-;68-54-,68-58-,69-55-,69-59-,70-56-,70-60-,71-57-,71-61-;70-54-,70-58-,71-55-,71-59-,72-56-,72-60-,73-57-,73-61-;;;;;;.
What are the key properties of hexasodium;3,5-dichloro-4-[6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoyl]oxybenzenesulfonate;6-[3-[[38-[dimethyl-[3-[[5-[tris(3-sulfonatopropyl)azaniumyl]-2-[3-[tris(3-sulfonatopropyl)azaniumyl]propyl]pentanoyl]amino]propyl]silyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate;(2,3,5,6-tetrafluorophenyl) 6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate?
hexasodium;3,5-dichloro-4-[6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoyl]oxybenzenesulfonate;6-[3-[[38-[dimethyl-[3-[[5-[tris(3-sulfonatopropyl)azaniumyl]-2-[3-[tris(3-sulfonatopropyl)azaniumyl]propyl]pentanoyl]amino]propyl]silyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate;(2,3,5,6-tetrafluorophenyl) 6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate has a molecular weight of 4514.24 g/mol, XLogP of 3.70, 103 rotatable bonds, 6 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;3,5-dichloro-4-[6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoyl]oxybenzenesulfonate;6-[3-[[38-[dimethyl-[3-[[5-[tris(3-sulfonatopropyl)azaniumyl]-2-[3-[tris(3-sulfonatopropyl)azaniumyl]propyl]pentanoyl]amino]propyl]silyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate;(2,3,5,6-tetrafluorophenyl) 6-[3-[[38-[3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propyl-dimethylsilyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propylamino]-6-oxohexanoate is sourced from PubChem (CID 163770718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).