bis([2-[2-[3-[6-(2-acetyloxy-2-phenylacetyl)imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] acetate);N-[2-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide;[2-[2-[3-[6-[2-[3-(dimethylamino)propanoyloxy]-2-phenylacetyl]imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] 3-(dimethylamino)propanoate;3-[2-[4-[3-[2'-[2-[dimethyl(3-sulfonatopropyl)azaniumyl]ethoxy]spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate;methanesulfonic acid

C229H259N29O39S4 — CID 163772364

IUPACbis([2-[2-[3-[6-(2-acetyloxy-2-phenylacetyl)imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] acetate);N-[2-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide;[2-[2-[3-[6-[2-[3-(dimethylamino)propanoyloxy]-2-phenylacetyl]imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] 3-(dimethylamino)propanoate;3-[2-[4-[3-[2'-[2-[dimethyl(3-sulfonatopropyl)azaniumyl]ethoxy]spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate;methanesulfonic acid
SMILESCC(=O)OC(C(=O)/N=C1\C=C(N2CCCC2)C(C)=CC1=C1C(=O)C(c2cc(C)c(N3CCCC3)cc2NC(=O)C(OC(C)=O)c2ccccc2)=C1O)c1ccccc1.CC(=O)OC(C(=O)/N=C1\C=C(N2CCCC2)C(C)=CC1=C1C(=O)C(c2cc(C)c(N3CCCC3)cc2NC(=O)C(OC(C)=O)c2ccccc2)=C1O)c1ccccc1.CC1=CC(=C2C(=O)C(c3cc(C)c(N4CCCC4)cc3NC(=O)C(OC(=O)CCN(C)C)c3ccccc3)=C2O)/C(=N/C(=O)C(OC(=O)CCN(C)C)c2ccccc2)C=C1N1CCCC1.CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(NCCNS(C)(=O)=O)n1.CS(=O)(=O)O.C[N+](C)(CCCS(=O)(=O)[O-])CCOc1ccc2c(c1)C1(N=c3c(=C4C(=O)C(c5ccc6cccc7c6c5NC5(N7)c6ccccc6-c6ccc(OCC[N+](C)(C)CCCS(=O)(=O)[O-])cc65)=C4O)ccc4cccc(c34)N1)c1ccccc1-2
InChIInChI=1S/C64H60N6O10S2.C52H60N6O8.2C46H46N4O8.C20H43N9O2S.CH4O3S/c1-69(2,29-11-35-81(73,74)75)31-33-79-41-23-27-45-43-15-5-7-17-49(43)63(51(45)37-41)65-53-19-9-13-39-21-25-47(59(67-63)55(39)53)57-61(71)58(62(57)72)48-26-22-40-14-10-20-54-56(40)60(48)68-64(66-54)50-18-8-6-16-44(50)46-28-24-42(38-52(46)64)80-34-32-70(3,4)30-12-36-82(76,77)78;1-33-29-37(39(31-41(33)57-23-13-14-24-57)53-51(63)49(35-17-9-7-10-18-35)65-43(59)21-27-55(3)4)45-47(61)46(48(45)62)38-30-34(2)42(58-25-15-16-26-58)32-40(38)54-52(64)50(36-19-11-8-12-20-36)66-44(60)22-28-56(5)6;2*1-27-23-33(35(25-37(27)49-19-11-12-20-49)47-45(55)43(57-29(3)51)31-15-7-5-8-16-31)39-41(53)40(42(39)54)34-24-28(2)38(50-21-13-14-22-50)26-36(34)48-46(56)44(58-30(4)52)32-17-9-6-10-18-32;1-6-28(7-2)16-10-12-21-18-25-19(22-13-11-17-29(8-3)9-4)27-20(26-18)23-14-15-24-32(5,30)31;1-5(2,3)4/h5-10,13-28,37-38H,11-12,29-36H2,1-4H3,(H4-2,65,66,67,68,71,72,73,74,75,76,77,78);7-12,17-20,29-32,49-50,61H,13-16,21-28H2,1-6H3,(H,53,63);2*5-10,15-18,23-26,43-44,53H,11-14,19-22H2,1-4H3,(H,47,55);24H,6-17H2,1-5H3,(H3,21,22,23,25,26,27);1H3,(H,2,3,4)/b;46-38?,54-40+;2*40-34?,48-36+;;
InChIKeyVASXZGTXOYSZSQ-WHZKHFFHSA-N
MW4170.02 g/mol
LogP30.20
Rot. Bonds72

About bis([2-[2-[3-[6-(2-acetyloxy-2-phenylacetyl)imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] acetate);N-[2-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide;[2-[2-[3-[6-[2-[3-(dimethylamino)propanoyloxy]-2-phenylacetyl]imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] 3-(dimethylamino)propanoate;3-[2-[4-[3-[2'-[2-[dimethyl(3-sulfonatopropyl)azaniumyl]ethoxy]spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate;methanesulfonic acid

bis([2-[2-[3-[6-(2-acetyloxy-2-phenylacetyl)imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] acetate);N-[2-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide;[2-[2-[3-[6-[2-[3-(dimethylamino)propanoyloxy]-2-phenylacetyl]imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] 3-(dimethylamino)propanoate;3-[2-[4-[3-[2'-[2-[dimethyl(3-sulfonatopropyl)azaniumyl]ethoxy]spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate;methanesulfonic acid (PubChem CID 163772364) has the molecular formula C229H259N29O39S4 and a molecular weight of 4170.02 g/mol. Its IUPAC name is bis([2-[2-[3-[6-(2-acetyloxy-2-phenylacetyl)imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] acetate);N-[2-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide;[2-[2-[3-[6-[2-[3-(dimethylamino)propanoyloxy]-2-phenylacetyl]imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] 3-(dimethylamino)propanoate;3-[2-[4-[3-[2'-[2-[dimethyl(3-sulfonatopropyl)azaniumyl]ethoxy]spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate;methanesulfonic acid.

Molecular Properties

Compound Namebis([2-[2-[3-[6-(2-acetyloxy-2-phenylacetyl)imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] acetate);N-[2-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide;[2-[2-[3-[6-[2-[3-(dimethylamino)propanoyloxy]-2-phenylacetyl]imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] 3-(dimethylamino)propanoate;3-[2-[4-[3-[2'-[2-[dimethyl(3-sulfonatopropyl)azaniumyl]ethoxy]spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate;methanesulfonic acid
PubChem CID163772364
Molecular FormulaC229H259N29O39S4
Molecular Weight4170.02 g/mol
Exact Mass4166.81
IUPAC Namebis([2-[2-[3-[6-(2-acetyloxy-2-phenylacetyl)imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] acetate);N-[2-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide;[2-[2-[3-[6-[2-[3-(dimethylamino)propanoyloxy]-2-phenylacetyl]imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] 3-(dimethylamino)propanoate;3-[2-[4-[3-[2'-[2-[dimethyl(3-sulfonatopropyl)azaniumyl]ethoxy]spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate;methanesulfonic acid
SMILESCC(=O)OC(C(=O)/N=C1\C=C(N2CCCC2)C(C)=CC1=C1C(=O)C(c2cc(C)c(N3CCCC3)cc2NC(=O)C(OC(C)=O)c2ccccc2)=C1O)c1ccccc1.CC(=O)OC(C(=O)/N=C1\C=C(N2CCCC2)C(C)=CC1=C1C(=O)C(c2cc(C)c(N3CCCC3)cc2NC(=O)C(OC(C)=O)c2ccccc2)=C1O)c1ccccc1.CC1=CC(=C2C(=O)C(c3cc(C)c(N4CCCC4)cc3NC(=O)C(OC(=O)CCN(C)C)c3ccccc3)=C2O)/C(=N/C(=O)C(OC(=O)CCN(C)C)c2ccccc2)C=C1N1CCCC1.CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(NCCNS(C)(=O)=O)n1.CS(=O)(=O)O.C[N+](C)(CCCS(=O)(=O)[O-])CCOc1ccc2c(c1)C1(N=c3c(=C4C(=O)C(c5ccc6cccc7c6c5NC5(N7)c6ccccc6-c6ccc(OCC[N+](C)(C)CCCS(=O)(=O)[O-])cc65)=C4O)ccc4cccc(c34)N1)c1ccccc1-2
InChIInChI=1S/C64H60N6O10S2.C52H60N6O8.2C46H46N4O8.C20H43N9O2S.CH4O3S/c1-69(2,29-11-35-81(73,74)75)31-33-79-41-23-27-45-43-15-5-7-17-49(43)63(51(45)37-41)65-53-19-9-13-39-21-25-47(59(67-63)55(39)53)57-61(71)58(62(57)72)48-26-22-40-14-10-20-54-56(40)60(48)68-64(66-54)50-18-8-6-16-44(50)46-28-24-42(38-52(46)64)80-34-32-70(3,4)30-12-36-82(76,77)78;1-33-29-37(39(31-41(33)57-23-13-14-24-57)53-51(63)49(35-17-9-7-10-18-35)65-43(59)21-27-55(3)4)45-47(61)46(48(45)62)38-30-34(2)42(58-25-15-16-26-58)32-40(38)54-52(64)50(36-19-11-8-12-20-36)66-44(60)22-28-56(5)6;2*1-27-23-33(35(25-37(27)49-19-11-12-20-49)47-45(55)43(57-29(3)51)31-15-7-5-8-16-31)39-41(53)40(42(39)54)34-24-28(2)38(50-21-13-14-22-50)26-36(34)48-46(56)44(58-30(4)52)32-17-9-6-10-18-32;1-6-28(7-2)16-10-12-21-18-25-19(22-13-11-17-29(8-3)9-4)27-20(26-18)23-14-15-24-32(5,30)31;1-5(2,3)4/h5-10,13-28,37-38H,11-12,29-36H2,1-4H3,(H4-2,65,66,67,68,71,72,73,74,75,76,77,78);7-12,17-20,29-32,49-50,61H,13-16,21-28H2,1-6H3,(H,53,63);2*5-10,15-18,23-26,43-44,53H,11-14,19-22H2,1-4H3,(H,47,55);24H,6-17H2,1-5H3,(H3,21,22,23,25,26,27);1H3,(H,2,3,4)/b;46-38?,54-40+;2*40-34?,48-36+;;
InChIKeyVASXZGTXOYSZSQ-WHZKHFFHSA-N
XLogP30.20
TPSA871.60 Ų
H-Bond Donors15
H-Bond Acceptors58
Rotatable Bonds72
Heavy Atoms301
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004170.02
LogP ≤ 530.20
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1058

Analyze bis([2-[2-[3-[6-(2-acetyloxy-2-phenylacetyl)imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] acetate);N-[2-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide;[2-[2-[3-[6-[2-[3-(dimethylamino)propanoyloxy]-2-phenylacetyl]imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] 3-(dimethylamino)propanoate;3-[2-[4-[3-[2'-[2-[dimethyl(3-sulfonatopropyl)azaniumyl]ethoxy]spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate;methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([2-[2-[3-[6-(2-acetyloxy-2-phenylacetyl)imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] acetate);N-[2-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide;[2-[2-[3-[6-[2-[3-(dimethylamino)propanoyloxy]-2-phenylacetyl]imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] 3-(dimethylamino)propanoate;3-[2-[4-[3-[2'-[2-[dimethyl(3-sulfonatopropyl)azaniumyl]ethoxy]spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate;methanesulfonic acid?
The IUPAC name of bis([2-[2-[3-[6-(2-acetyloxy-2-phenylacetyl)imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] acetate);N-[2-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide;[2-[2-[3-[6-[2-[3-(dimethylamino)propanoyloxy]-2-phenylacetyl]imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] 3-(dimethylamino)propanoate;3-[2-[4-[3-[2'-[2-[dimethyl(3-sulfonatopropyl)azaniumyl]ethoxy]spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate;methanesulfonic acid (CID 163772364) is bis([2-[2-[3-[6-(2-acetyloxy-2-phenylacetyl)imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] acetate);N-[2-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide;[2-[2-[3-[6-[2-[3-(dimethylamino)propanoyloxy]-2-phenylacetyl]imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] 3-(dimethylamino)propanoate;3-[2-[4-[3-[2'-[2-[dimethyl(3-sulfonatopropyl)azaniumyl]ethoxy]spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate;methanesulfonic acid.
What is the SMILES notation for bis([2-[2-[3-[6-(2-acetyloxy-2-phenylacetyl)imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] acetate);N-[2-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide;[2-[2-[3-[6-[2-[3-(dimethylamino)propanoyloxy]-2-phenylacetyl]imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] 3-(dimethylamino)propanoate;3-[2-[4-[3-[2'-[2-[dimethyl(3-sulfonatopropyl)azaniumyl]ethoxy]spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate;methanesulfonic acid?
The canonical SMILES for bis([2-[2-[3-[6-(2-acetyloxy-2-phenylacetyl)imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] acetate);N-[2-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide;[2-[2-[3-[6-[2-[3-(dimethylamino)propanoyloxy]-2-phenylacetyl]imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] 3-(dimethylamino)propanoate;3-[2-[4-[3-[2'-[2-[dimethyl(3-sulfonatopropyl)azaniumyl]ethoxy]spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate;methanesulfonic acid is CC(=O)OC(C(=O)/N=C1\C=C(N2CCCC2)C(C)=CC1=C1C(=O)C(c2cc(C)c(N3CCCC3)cc2NC(=O)C(OC(C)=O)c2ccccc2)=C1O)c1ccccc1.CC(=O)OC(C(=O)/N=C1\C=C(N2CCCC2)C(C)=CC1=C1C(=O)C(c2cc(C)c(N3CCCC3)cc2NC(=O)C(OC(C)=O)c2ccccc2)=C1O)c1ccccc1.CC1=CC(=C2C(=O)C(c3cc(C)c(N4CCCC4)cc3NC(=O)C(OC(=O)CCN(C)C)c3ccccc3)=C2O)/C(=N/C(=O)C(OC(=O)CCN(C)C)c2ccccc2)C=C1N1CCCC1.CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(NCCNS(C)(=O)=O)n1.CS(=O)(=O)O.C[N+](C)(CCCS(=O)(=O)[O-])CCOc1ccc2c(c1)C1(N=c3c(=C4C(=O)C(c5ccc6cccc7c6c5NC5(N7)c6ccccc6-c6ccc(OCC[N+](C)(C)CCCS(=O)(=O)[O-])cc65)=C4O)ccc4cccc(c34)N1)c1ccccc1-2.
What is the InChIKey of bis([2-[2-[3-[6-(2-acetyloxy-2-phenylacetyl)imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] acetate);N-[2-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide;[2-[2-[3-[6-[2-[3-(dimethylamino)propanoyloxy]-2-phenylacetyl]imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] 3-(dimethylamino)propanoate;3-[2-[4-[3-[2'-[2-[dimethyl(3-sulfonatopropyl)azaniumyl]ethoxy]spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate;methanesulfonic acid?
The InChIKey is VASXZGTXOYSZSQ-WHZKHFFHSA-N. The full InChI is InChI=1S/C64H60N6O10S2.C52H60N6O8.2C46H46N4O8.C20H43N9O2S.CH4O3S/c1-69(2,29-11-35-81(73,74)75)31-33-79-41-23-27-45-43-15-5-7-17-49(43)63(51(45)37-41)65-53-19-9-13-39-21-25-47(59(67-63)55(39)53)57-61(71)58(62(57)72)48-26-22-40-14-10-20-54-56(40)60(48)68-64(66-54)50-18-8-6-16-44(50)46-28-24-42(38-52(46)64)80-34-32-70(3,4)30-12-36-82(76,77)78;1-33-29-37(39(31-41(33)57-23-13-14-24-57)53-51(63)49(35-17-9-7-10-18-35)65-43(59)21-27-55(3)4)45-47(61)46(48(45)62)38-30-34(2)42(58-25-15-16-26-58)32-40(38)54-52(64)50(36-19-11-8-12-20-36)66-44(60)22-28-56(5)6;2*1-27-23-33(35(25-37(27)49-19-11-12-20-49)47-45(55)43(57-29(3)51)31-15-7-5-8-16-31)39-41(53)40(42(39)54)34-24-28(2)38(50-21-13-14-22-50)26-36(34)48-46(56)44(58-30(4)52)32-17-9-6-10-18-32;1-6-28(7-2)16-10-12-21-18-25-19(22-13-11-17-29(8-3)9-4)27-20(26-18)23-14-15-24-32(5,30)31;1-5(2,3)4/h5-10,13-28,37-38H,11-12,29-36H2,1-4H3,(H4-2,65,66,67,68,71,72,73,74,75,76,77,78);7-12,17-20,29-32,49-50,61H,13-16,21-28H2,1-6H3,(H,53,63);2*5-10,15-18,23-26,43-44,53H,11-14,19-22H2,1-4H3,(H,47,55);24H,6-17H2,1-5H3,(H3,21,22,23,25,26,27);1H3,(H,2,3,4)/b;46-38?,54-40+;2*40-34?,48-36+;;.
What are the key properties of bis([2-[2-[3-[6-(2-acetyloxy-2-phenylacetyl)imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] acetate);N-[2-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide;[2-[2-[3-[6-[2-[3-(dimethylamino)propanoyloxy]-2-phenylacetyl]imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] 3-(dimethylamino)propanoate;3-[2-[4-[3-[2'-[2-[dimethyl(3-sulfonatopropyl)azaniumyl]ethoxy]spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate;methanesulfonic acid?
bis([2-[2-[3-[6-(2-acetyloxy-2-phenylacetyl)imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] acetate);N-[2-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide;[2-[2-[3-[6-[2-[3-(dimethylamino)propanoyloxy]-2-phenylacetyl]imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] 3-(dimethylamino)propanoate;3-[2-[4-[3-[2'-[2-[dimethyl(3-sulfonatopropyl)azaniumyl]ethoxy]spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate;methanesulfonic acid has a molecular weight of 4170.02 g/mol, XLogP of 30.20, 72 rotatable bonds, 15 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2-[2-[3-[6-(2-acetyloxy-2-phenylacetyl)imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] acetate);N-[2-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide;[2-[2-[3-[6-[2-[3-(dimethylamino)propanoyloxy]-2-phenylacetyl]imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] 3-(dimethylamino)propanoate;3-[2-[4-[3-[2'-[2-[dimethyl(3-sulfonatopropyl)azaniumyl]ethoxy]spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate;methanesulfonic acid is sourced from PubChem (CID 163772364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).