dicesium;N-[2-[2-[2-[2-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanamide;(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-piperidin-4-ylethanol;7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4-oxoheptanamide;5-[2-[2-[2-[2-[[7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid;hydride;1-(5-hydroxy-1H-indol-2-yl)ethanone;oxido formate

C155H220Cs2N18O49 — CID 158565642

IUPACdicesium;N-[2-[2-[2-[2-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanamide;(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-piperidin-4-ylethanol;7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4-oxoheptanamide;5-[2-[2-[2-[2-[[7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid;hydride;1-(5-hydroxy-1H-indol-2-yl)ethanone;oxido formate
SMILESCC(=O)c1cc2cc(O)ccc2[nH]1.Cc1ccc2c(c1)NC[C@]21CCN(C[C@@H](O)C2CCN(C(=O)c3cc4cc(OCCOCCOCCOCCNC(=O)CCC(=O)CCCOCCOCCOCCCc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])ccc4[nH]3)CC2)C[C@H]1C.Cc1ccc2c(c1)NC[C@]21CCN(C[C@@H](O)C2CCNCC2)C[C@H]1C.O=C(CCCOCCOCCOCCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC(=O)NCCOCCOCCOCCO.O=C(CCCOCCOCCOCCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC(=O)NCCOCCOCCOCCOc1ccc2[nH]c(C(=O)O)cc2c1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C58H81N7O15.C37H50N4O15.C28H45N3O13.C21H33N3O.C10H9NO2.CH2O3.2Cs.H/c1-42-7-12-50-52(35-42)60-41-58(50)17-21-62(39-43(58)2)40-55(67)45-15-19-63(20-16-45)57(69)53-37-46-36-49(11-13-51(46)61-53)80-34-33-79-32-31-78-30-27-76-24-18-59-56(68)14-10-48(66)6-4-23-75-26-29-77-28-25-74-22-3-5-44-8-9-47(64(70)71)38-54(44)65(72)73;42-31(4-2-13-51-16-19-53-18-15-50-12-1-3-28-5-6-30(40(46)47)27-35(28)41(48)49)7-10-36(43)38-11-14-52-17-20-54-21-22-55-23-24-56-32-8-9-33-29(25-32)26-34(39-33)37(44)45;32-10-14-42-18-22-44-21-17-41-13-9-29-28(34)8-7-26(33)4-2-12-40-16-20-43-19-15-39-11-1-3-24-5-6-25(30(35)36)23-27(24)31(37)38;1-15-3-4-18-19(11-15)23-14-21(18)7-10-24(12-16(21)2)13-20(25)17-5-8-22-9-6-17;1-6(12)10-5-7-4-8(13)2-3-9(7)11-10;2-1-4-3;;;/h7-9,11-13,35-38,43,45,55,60-61,67H,3-6,10,14-34,39-41H2,1-2H3,(H,59,68);5-6,8-9,25-27,39H,1-4,7,10-24H2,(H,38,43)(H,44,45);5-6,23,32H,1-4,7-22H2,(H,29,34);3-4,11,16-17,20,22-23,25H,5-10,12-14H2,1-2H3;2-5,11,13H,1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1/t43-,55-,58+;;;16-,20-,21+;;;;;/m1..1...../s1
InChIKeyRRVBKJBCQASXQR-ZOWRWJFESA-M
MW3385.35 g/mol
LogP9.37
Rot. Bonds104

About dicesium;N-[2-[2-[2-[2-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanamide;(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-piperidin-4-ylethanol;7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4-oxoheptanamide;5-[2-[2-[2-[2-[[7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid;hydride;1-(5-hydroxy-1H-indol-2-yl)ethanone;oxido formate

dicesium;N-[2-[2-[2-[2-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanamide;(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-piperidin-4-ylethanol;7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4-oxoheptanamide;5-[2-[2-[2-[2-[[7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid;hydride;1-(5-hydroxy-1H-indol-2-yl)ethanone;oxido formate (PubChem CID 158565642) has the molecular formula C155H220Cs2N18O49 and a molecular weight of 3385.35 g/mol. Its IUPAC name is dicesium;N-[2-[2-[2-[2-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanamide;(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-piperidin-4-ylethanol;7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4-oxoheptanamide;5-[2-[2-[2-[2-[[7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid;hydride;1-(5-hydroxy-1H-indol-2-yl)ethanone;oxido formate.

Molecular Properties

Compound Namedicesium;N-[2-[2-[2-[2-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanamide;(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-piperidin-4-ylethanol;7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4-oxoheptanamide;5-[2-[2-[2-[2-[[7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid;hydride;1-(5-hydroxy-1H-indol-2-yl)ethanone;oxido formate
PubChem CID158565642
Molecular FormulaC155H220Cs2N18O49
Molecular Weight3385.35 g/mol
Exact Mass3383.34
IUPAC Namedicesium;N-[2-[2-[2-[2-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanamide;(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-piperidin-4-ylethanol;7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4-oxoheptanamide;5-[2-[2-[2-[2-[[7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid;hydride;1-(5-hydroxy-1H-indol-2-yl)ethanone;oxido formate
SMILESCC(=O)c1cc2cc(O)ccc2[nH]1.Cc1ccc2c(c1)NC[C@]21CCN(C[C@@H](O)C2CCN(C(=O)c3cc4cc(OCCOCCOCCOCCNC(=O)CCC(=O)CCCOCCOCCOCCCc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])ccc4[nH]3)CC2)C[C@H]1C.Cc1ccc2c(c1)NC[C@]21CCN(C[C@@H](O)C2CCNCC2)C[C@H]1C.O=C(CCCOCCOCCOCCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC(=O)NCCOCCOCCOCCO.O=C(CCCOCCOCCOCCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC(=O)NCCOCCOCCOCCOc1ccc2[nH]c(C(=O)O)cc2c1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C58H81N7O15.C37H50N4O15.C28H45N3O13.C21H33N3O.C10H9NO2.CH2O3.2Cs.H/c1-42-7-12-50-52(35-42)60-41-58(50)17-21-62(39-43(58)2)40-55(67)45-15-19-63(20-16-45)57(69)53-37-46-36-49(11-13-51(46)61-53)80-34-33-79-32-31-78-30-27-76-24-18-59-56(68)14-10-48(66)6-4-23-75-26-29-77-28-25-74-22-3-5-44-8-9-47(64(70)71)38-54(44)65(72)73;42-31(4-2-13-51-16-19-53-18-15-50-12-1-3-28-5-6-30(40(46)47)27-35(28)41(48)49)7-10-36(43)38-11-14-52-17-20-54-21-22-55-23-24-56-32-8-9-33-29(25-32)26-34(39-33)37(44)45;32-10-14-42-18-22-44-21-17-41-13-9-29-28(34)8-7-26(33)4-2-12-40-16-20-43-19-15-39-11-1-3-24-5-6-25(30(35)36)23-27(24)31(37)38;1-15-3-4-18-19(11-15)23-14-21(18)7-10-24(12-16(21)2)13-20(25)17-5-8-22-9-6-17;1-6(12)10-5-7-4-8(13)2-3-9(7)11-10;2-1-4-3;;;/h7-9,11-13,35-38,43,45,55,60-61,67H,3-6,10,14-34,39-41H2,1-2H3,(H,59,68);5-6,8-9,25-27,39H,1-4,7,10-24H2,(H,38,43)(H,44,45);5-6,23,32H,1-4,7-22H2,(H,29,34);3-4,11,16-17,20,22-23,25H,5-10,12-14H2,1-2H3;2-5,11,13H,1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1/t43-,55-,58+;;;16-,20-,21+;;;;;/m1..1...../s1
InChIKeyRRVBKJBCQASXQR-ZOWRWJFESA-M
XLogP9.37
TPSA876.85 Ų
H-Bond Donors14
H-Bond Acceptors53
Rotatable Bonds104
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003385.35
LogP ≤ 59.37
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dicesium;N-[2-[2-[2-[2-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanamide;(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-piperidin-4-ylethanol;7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4-oxoheptanamide;5-[2-[2-[2-[2-[[7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid;hydride;1-(5-hydroxy-1H-indol-2-yl)ethanone;oxido formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dicesium;N-[2-[2-[2-[2-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanamide;(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-piperidin-4-ylethanol;7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4-oxoheptanamide;5-[2-[2-[2-[2-[[7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid;hydride;1-(5-hydroxy-1H-indol-2-yl)ethanone;oxido formate?
The IUPAC name of dicesium;N-[2-[2-[2-[2-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanamide;(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-piperidin-4-ylethanol;7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4-oxoheptanamide;5-[2-[2-[2-[2-[[7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid;hydride;1-(5-hydroxy-1H-indol-2-yl)ethanone;oxido formate (CID 158565642) is dicesium;N-[2-[2-[2-[2-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanamide;(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-piperidin-4-ylethanol;7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4-oxoheptanamide;5-[2-[2-[2-[2-[[7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid;hydride;1-(5-hydroxy-1H-indol-2-yl)ethanone;oxido formate.
What is the SMILES notation for dicesium;N-[2-[2-[2-[2-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanamide;(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-piperidin-4-ylethanol;7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4-oxoheptanamide;5-[2-[2-[2-[2-[[7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid;hydride;1-(5-hydroxy-1H-indol-2-yl)ethanone;oxido formate?
The canonical SMILES for dicesium;N-[2-[2-[2-[2-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanamide;(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-piperidin-4-ylethanol;7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4-oxoheptanamide;5-[2-[2-[2-[2-[[7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid;hydride;1-(5-hydroxy-1H-indol-2-yl)ethanone;oxido formate is CC(=O)c1cc2cc(O)ccc2[nH]1.Cc1ccc2c(c1)NC[C@]21CCN(C[C@@H](O)C2CCN(C(=O)c3cc4cc(OCCOCCOCCOCCNC(=O)CCC(=O)CCCOCCOCCOCCCc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])ccc4[nH]3)CC2)C[C@H]1C.Cc1ccc2c(c1)NC[C@]21CCN(C[C@@H](O)C2CCNCC2)C[C@H]1C.O=C(CCCOCCOCCOCCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC(=O)NCCOCCOCCOCCO.O=C(CCCOCCOCCOCCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC(=O)NCCOCCOCCOCCOc1ccc2[nH]c(C(=O)O)cc2c1.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;N-[2-[2-[2-[2-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanamide;(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-piperidin-4-ylethanol;7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4-oxoheptanamide;5-[2-[2-[2-[2-[[7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid;hydride;1-(5-hydroxy-1H-indol-2-yl)ethanone;oxido formate?
The InChIKey is RRVBKJBCQASXQR-ZOWRWJFESA-M. The full InChI is InChI=1S/C58H81N7O15.C37H50N4O15.C28H45N3O13.C21H33N3O.C10H9NO2.CH2O3.2Cs.H/c1-42-7-12-50-52(35-42)60-41-58(50)17-21-62(39-43(58)2)40-55(67)45-15-19-63(20-16-45)57(69)53-37-46-36-49(11-13-51(46)61-53)80-34-33-79-32-31-78-30-27-76-24-18-59-56(68)14-10-48(66)6-4-23-75-26-29-77-28-25-74-22-3-5-44-8-9-47(64(70)71)38-54(44)65(72)73;42-31(4-2-13-51-16-19-53-18-15-50-12-1-3-28-5-6-30(40(46)47)27-35(28)41(48)49)7-10-36(43)38-11-14-52-17-20-54-21-22-55-23-24-56-32-8-9-33-29(25-32)26-34(39-33)37(44)45;32-10-14-42-18-22-44-21-17-41-13-9-29-28(34)8-7-26(33)4-2-12-40-16-20-43-19-15-39-11-1-3-24-5-6-25(30(35)36)23-27(24)31(37)38;1-15-3-4-18-19(11-15)23-14-21(18)7-10-24(12-16(21)2)13-20(25)17-5-8-22-9-6-17;1-6(12)10-5-7-4-8(13)2-3-9(7)11-10;2-1-4-3;;;/h7-9,11-13,35-38,43,45,55,60-61,67H,3-6,10,14-34,39-41H2,1-2H3,(H,59,68);5-6,8-9,25-27,39H,1-4,7,10-24H2,(H,38,43)(H,44,45);5-6,23,32H,1-4,7-22H2,(H,29,34);3-4,11,16-17,20,22-23,25H,5-10,12-14H2,1-2H3;2-5,11,13H,1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1/t43-,55-,58+;;;16-,20-,21+;;;;;/m1..1...../s1.
What are the key properties of dicesium;N-[2-[2-[2-[2-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanamide;(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-piperidin-4-ylethanol;7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4-oxoheptanamide;5-[2-[2-[2-[2-[[7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid;hydride;1-(5-hydroxy-1H-indol-2-yl)ethanone;oxido formate?
dicesium;N-[2-[2-[2-[2-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanamide;(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-piperidin-4-ylethanol;7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4-oxoheptanamide;5-[2-[2-[2-[2-[[7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid;hydride;1-(5-hydroxy-1H-indol-2-yl)ethanone;oxido formate has a molecular weight of 3385.35 g/mol, XLogP of 9.37, 104 rotatable bonds, 14 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;N-[2-[2-[2-[2-[[2-[4-[(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-hydroxyethyl]piperidine-1-carbonyl]-1H-indol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanamide;(1S)-2-[(3S,3'S)-3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-1-piperidin-4-ylethanol;7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4-oxoheptanamide;5-[2-[2-[2-[2-[[7-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid;hydride;1-(5-hydroxy-1H-indol-2-yl)ethanone;oxido formate is sourced from PubChem (CID 158565642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).