3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[(3,5-dimethyl-1-adamantyl)amino]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;3-[4-(6-methoxy-1,3-benzothiazol-2-yl)butyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-oxido-6-(2-phenylsulfanylethylamino)benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione;2-oxido-3-[3-[(4-oxo-5-phenyl-1,3-oxazolidin-2-ylidene)amino]propyl]benzo[f]benzotriazol-2-ium-4,9-dione

C173H186N40O29S2 — CID 164972013

IUPAC3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[(3,5-dimethyl-1-adamantyl)amino]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;3-[4-(6-methoxy-1,3-benzothiazol-2-yl)butyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-oxido-6-(2-phenylsulfanylethylamino)benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione;2-oxido-3-[3-[(4-oxo-5-phenyl-1,3-oxazolidin-2-ylidene)amino]propyl]benzo[f]benzotriazol-2-ium-4,9-dione
SMILESCC12CC3CC(C)(C1)CC(NCCCn1c4c(n[n+]1[O-])C(=O)c1ccccc1C4=O)(C3)C2.CN(C)C(=O)CCCNc1cc2c(cc1[N+](=O)[O-])C(=O)c1n[n+]([O-])n(CCCN3CCN(c4ccccn4)CC3)c1C2=O.CN1CCC(N2CCN(CCCn3c4c(n[n+]3[O-])C(=O)c3cccnc3C4=O)CC2)CC1.COc1ccc2nc(CCCCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)sc2c1.Cc1ccc(N2CCN(CCCn3c4c(n[n+]3[O-])C(=O)c3ccc(NCCSc5ccccc5)cc3C4=O)CC2)cc1.O=C1c2ccc([N+](=O)[O-])cc2C(=O)c2c1n[n+]([O-])n2CCCN1CCC2(CCCC2)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCC/N=C1\NC(=O)C(c2ccccc2)O1
InChIInChI=1S/C32H34N6O3S.C28H33N9O6.C25H30N4O3.C22H29N7O3.C22H25N5O5.C22H17N5O5.C22H18N4O4S/c1-23-8-11-25(12-9-23)36-19-17-35(18-20-36)15-5-16-37-30-29(34-38(37)41)31(39)27-13-10-24(22-28(27)32(30)40)33-14-21-42-26-6-3-2-4-7-26;1-32(2)24(38)8-5-10-29-21-17-19-20(18-22(21)36(41)42)27(39)25-26(28(19)40)35(37(43)31-25)12-6-11-33-13-15-34(16-14-33)23-7-3-4-9-30-23;1-23-10-16-11-24(2,13-23)15-25(12-16,14-23)26-8-5-9-28-20-19(27-29(28)32)21(30)17-6-3-4-7-18(17)22(20)31;1-25-10-5-16(6-11-25)27-14-12-26(13-15-27)8-3-9-28-20-19(24-29(28)32)21(30)17-4-2-7-23-18(17)22(20)31;28-20-16-5-4-15(26(30)31)14-17(16)21(29)19-18(20)23-27(32)25(19)11-3-10-24-12-8-22(9-13-24)6-1-2-7-22;28-18-14-9-4-5-10-15(14)19(29)17-16(18)25-27(31)26(17)12-6-11-23-22-24-21(30)20(32-22)13-7-2-1-3-8-13;1-30-13-9-10-16-17(12-13)31-18(23-16)8-4-5-11-25-20-19(24-26(25)29)21(27)14-6-2-3-7-15(14)22(20)28/h2-4,6-13,22,33H,5,14-21H2,1H3;3-4,7,9,17-18,29H,5-6,8,10-16H2,1-2H3;3-4,6-7,16,26H,5,8-15H2,1-2H3;2,4,7,16H,3,5-6,8-15H2,1H3;4-5,14H,1-3,6-13H2;1-5,7-10,20H,6,11-12H2,(H,23,24,30);2-3,6-7,9-10,12H,4-5,8,11H2,1H3
InChIKeyDGGFACUMTCEAMV-UHFFFAOYSA-N
MW3353.78 g/mol
LogP14.02
Rot. Bonds47

About 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[(3,5-dimethyl-1-adamantyl)amino]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;3-[4-(6-methoxy-1,3-benzothiazol-2-yl)butyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-oxido-6-(2-phenylsulfanylethylamino)benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione;2-oxido-3-[3-[(4-oxo-5-phenyl-1,3-oxazolidin-2-ylidene)amino]propyl]benzo[f]benzotriazol-2-ium-4,9-dione

3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[(3,5-dimethyl-1-adamantyl)amino]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;3-[4-(6-methoxy-1,3-benzothiazol-2-yl)butyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-oxido-6-(2-phenylsulfanylethylamino)benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione;2-oxido-3-[3-[(4-oxo-5-phenyl-1,3-oxazolidin-2-ylidene)amino]propyl]benzo[f]benzotriazol-2-ium-4,9-dione (PubChem CID 164972013) has the molecular formula C173H186N40O29S2 and a molecular weight of 3353.78 g/mol. Its IUPAC name is 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[(3,5-dimethyl-1-adamantyl)amino]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;3-[4-(6-methoxy-1,3-benzothiazol-2-yl)butyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-oxido-6-(2-phenylsulfanylethylamino)benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione;2-oxido-3-[3-[(4-oxo-5-phenyl-1,3-oxazolidin-2-ylidene)amino]propyl]benzo[f]benzotriazol-2-ium-4,9-dione.

Molecular Properties

Compound Name3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[(3,5-dimethyl-1-adamantyl)amino]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;3-[4-(6-methoxy-1,3-benzothiazol-2-yl)butyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-oxido-6-(2-phenylsulfanylethylamino)benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione;2-oxido-3-[3-[(4-oxo-5-phenyl-1,3-oxazolidin-2-ylidene)amino]propyl]benzo[f]benzotriazol-2-ium-4,9-dione
PubChem CID164972013
Molecular FormulaC173H186N40O29S2
Molecular Weight3353.78 g/mol
Exact Mass3351.38
IUPAC Name3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[(3,5-dimethyl-1-adamantyl)amino]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;3-[4-(6-methoxy-1,3-benzothiazol-2-yl)butyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-oxido-6-(2-phenylsulfanylethylamino)benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione;2-oxido-3-[3-[(4-oxo-5-phenyl-1,3-oxazolidin-2-ylidene)amino]propyl]benzo[f]benzotriazol-2-ium-4,9-dione
SMILESCC12CC3CC(C)(C1)CC(NCCCn1c4c(n[n+]1[O-])C(=O)c1ccccc1C4=O)(C3)C2.CN(C)C(=O)CCCNc1cc2c(cc1[N+](=O)[O-])C(=O)c1n[n+]([O-])n(CCCN3CCN(c4ccccn4)CC3)c1C2=O.CN1CCC(N2CCN(CCCn3c4c(n[n+]3[O-])C(=O)c3cccnc3C4=O)CC2)CC1.COc1ccc2nc(CCCCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)sc2c1.Cc1ccc(N2CCN(CCCn3c4c(n[n+]3[O-])C(=O)c3ccc(NCCSc5ccccc5)cc3C4=O)CC2)cc1.O=C1c2ccc([N+](=O)[O-])cc2C(=O)c2c1n[n+]([O-])n2CCCN1CCC2(CCCC2)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCC/N=C1\NC(=O)C(c2ccccc2)O1
InChIInChI=1S/C32H34N6O3S.C28H33N9O6.C25H30N4O3.C22H29N7O3.C22H25N5O5.C22H17N5O5.C22H18N4O4S/c1-23-8-11-25(12-9-23)36-19-17-35(18-20-36)15-5-16-37-30-29(34-38(37)41)31(39)27-13-10-24(22-28(27)32(30)40)33-14-21-42-26-6-3-2-4-7-26;1-32(2)24(38)8-5-10-29-21-17-19-20(18-22(21)36(41)42)27(39)25-26(28(19)40)35(37(43)31-25)12-6-11-33-13-15-34(16-14-33)23-7-3-4-9-30-23;1-23-10-16-11-24(2,13-23)15-25(12-16,14-23)26-8-5-9-28-20-19(27-29(28)32)21(30)17-6-3-4-7-18(17)22(20)31;1-25-10-5-16(6-11-25)27-14-12-26(13-15-27)8-3-9-28-20-19(24-29(28)32)21(30)17-4-2-7-23-18(17)22(20)31;28-20-16-5-4-15(26(30)31)14-17(16)21(29)19-18(20)23-27(32)25(19)11-3-10-24-12-8-22(9-13-24)6-1-2-7-22;28-18-14-9-4-5-10-15(14)19(29)17-16(18)25-27(31)26(17)12-6-11-23-22-24-21(30)20(32-22)13-7-2-1-3-8-13;1-30-13-9-10-16-17(12-13)31-18(23-16)8-4-5-11-25-20-19(24-26(25)29)21(27)14-6-2-3-7-15(14)22(20)28/h2-4,6-13,22,33H,5,14-21H2,1H3;3-4,7,9,17-18,29H,5-6,8,10-16H2,1-2H3;3-4,6-7,16,26H,5,8-15H2,1-2H3;2,4,7,16H,3,5-6,8-15H2,1H3;4-5,14H,1-3,6-13H2;1-5,7-10,20H,6,11-12H2,(H,23,24,30);2-3,6-7,9-10,12H,4-5,8,11H2,1H3
InChIKeyDGGFACUMTCEAMV-UHFFFAOYSA-N
XLogP14.02
TPSA819.49 Ų
H-Bond Donors4
H-Bond Acceptors60
Rotatable Bonds47
Heavy Atoms244
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003353.78
LogP ≤ 514.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Analyze 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[(3,5-dimethyl-1-adamantyl)amino]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;3-[4-(6-methoxy-1,3-benzothiazol-2-yl)butyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-oxido-6-(2-phenylsulfanylethylamino)benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione;2-oxido-3-[3-[(4-oxo-5-phenyl-1,3-oxazolidin-2-ylidene)amino]propyl]benzo[f]benzotriazol-2-ium-4,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[(3,5-dimethyl-1-adamantyl)amino]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;3-[4-(6-methoxy-1,3-benzothiazol-2-yl)butyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-oxido-6-(2-phenylsulfanylethylamino)benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione;2-oxido-3-[3-[(4-oxo-5-phenyl-1,3-oxazolidin-2-ylidene)amino]propyl]benzo[f]benzotriazol-2-ium-4,9-dione?
The IUPAC name of 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[(3,5-dimethyl-1-adamantyl)amino]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;3-[4-(6-methoxy-1,3-benzothiazol-2-yl)butyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-oxido-6-(2-phenylsulfanylethylamino)benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione;2-oxido-3-[3-[(4-oxo-5-phenyl-1,3-oxazolidin-2-ylidene)amino]propyl]benzo[f]benzotriazol-2-ium-4,9-dione (CID 164972013) is 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[(3,5-dimethyl-1-adamantyl)amino]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;3-[4-(6-methoxy-1,3-benzothiazol-2-yl)butyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-oxido-6-(2-phenylsulfanylethylamino)benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione;2-oxido-3-[3-[(4-oxo-5-phenyl-1,3-oxazolidin-2-ylidene)amino]propyl]benzo[f]benzotriazol-2-ium-4,9-dione.
What is the SMILES notation for 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[(3,5-dimethyl-1-adamantyl)amino]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;3-[4-(6-methoxy-1,3-benzothiazol-2-yl)butyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-oxido-6-(2-phenylsulfanylethylamino)benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione;2-oxido-3-[3-[(4-oxo-5-phenyl-1,3-oxazolidin-2-ylidene)amino]propyl]benzo[f]benzotriazol-2-ium-4,9-dione?
The canonical SMILES for 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[(3,5-dimethyl-1-adamantyl)amino]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;3-[4-(6-methoxy-1,3-benzothiazol-2-yl)butyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-oxido-6-(2-phenylsulfanylethylamino)benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione;2-oxido-3-[3-[(4-oxo-5-phenyl-1,3-oxazolidin-2-ylidene)amino]propyl]benzo[f]benzotriazol-2-ium-4,9-dione is CC12CC3CC(C)(C1)CC(NCCCn1c4c(n[n+]1[O-])C(=O)c1ccccc1C4=O)(C3)C2.CN(C)C(=O)CCCNc1cc2c(cc1[N+](=O)[O-])C(=O)c1n[n+]([O-])n(CCCN3CCN(c4ccccn4)CC3)c1C2=O.CN1CCC(N2CCN(CCCn3c4c(n[n+]3[O-])C(=O)c3cccnc3C4=O)CC2)CC1.COc1ccc2nc(CCCCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)sc2c1.Cc1ccc(N2CCN(CCCn3c4c(n[n+]3[O-])C(=O)c3ccc(NCCSc5ccccc5)cc3C4=O)CC2)cc1.O=C1c2ccc([N+](=O)[O-])cc2C(=O)c2c1n[n+]([O-])n2CCCN1CCC2(CCCC2)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCC/N=C1\NC(=O)C(c2ccccc2)O1.
What is the InChIKey of 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[(3,5-dimethyl-1-adamantyl)amino]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;3-[4-(6-methoxy-1,3-benzothiazol-2-yl)butyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-oxido-6-(2-phenylsulfanylethylamino)benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione;2-oxido-3-[3-[(4-oxo-5-phenyl-1,3-oxazolidin-2-ylidene)amino]propyl]benzo[f]benzotriazol-2-ium-4,9-dione?
The InChIKey is DGGFACUMTCEAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3S.C28H33N9O6.C25H30N4O3.C22H29N7O3.C22H25N5O5.C22H17N5O5.C22H18N4O4S/c1-23-8-11-25(12-9-23)36-19-17-35(18-20-36)15-5-16-37-30-29(34-38(37)41)31(39)27-13-10-24(22-28(27)32(30)40)33-14-21-42-26-6-3-2-4-7-26;1-32(2)24(38)8-5-10-29-21-17-19-20(18-22(21)36(41)42)27(39)25-26(28(19)40)35(37(43)31-25)12-6-11-33-13-15-34(16-14-33)23-7-3-4-9-30-23;1-23-10-16-11-24(2,13-23)15-25(12-16,14-23)26-8-5-9-28-20-19(27-29(28)32)21(30)17-6-3-4-7-18(17)22(20)31;1-25-10-5-16(6-11-25)27-14-12-26(13-15-27)8-3-9-28-20-19(24-29(28)32)21(30)17-4-2-7-23-18(17)22(20)31;28-20-16-5-4-15(26(30)31)14-17(16)21(29)19-18(20)23-27(32)25(19)11-3-10-24-12-8-22(9-13-24)6-1-2-7-22;28-18-14-9-4-5-10-15(14)19(29)17-16(18)25-27(31)26(17)12-6-11-23-22-24-21(30)20(32-22)13-7-2-1-3-8-13;1-30-13-9-10-16-17(12-13)31-18(23-16)8-4-5-11-25-20-19(24-26(25)29)21(27)14-6-2-3-7-15(14)22(20)28/h2-4,6-13,22,33H,5,14-21H2,1H3;3-4,7,9,17-18,29H,5-6,8,10-16H2,1-2H3;3-4,6-7,16,26H,5,8-15H2,1-2H3;2,4,7,16H,3,5-6,8-15H2,1H3;4-5,14H,1-3,6-13H2;1-5,7-10,20H,6,11-12H2,(H,23,24,30);2-3,6-7,9-10,12H,4-5,8,11H2,1H3.
What are the key properties of 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[(3,5-dimethyl-1-adamantyl)amino]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;3-[4-(6-methoxy-1,3-benzothiazol-2-yl)butyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-oxido-6-(2-phenylsulfanylethylamino)benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione;2-oxido-3-[3-[(4-oxo-5-phenyl-1,3-oxazolidin-2-ylidene)amino]propyl]benzo[f]benzotriazol-2-ium-4,9-dione?
3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[(3,5-dimethyl-1-adamantyl)amino]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;3-[4-(6-methoxy-1,3-benzothiazol-2-yl)butyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-oxido-6-(2-phenylsulfanylethylamino)benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione;2-oxido-3-[3-[(4-oxo-5-phenyl-1,3-oxazolidin-2-ylidene)amino]propyl]benzo[f]benzotriazol-2-ium-4,9-dione has a molecular weight of 3353.78 g/mol, XLogP of 14.02, 47 rotatable bonds, 4 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[(3,5-dimethyl-1-adamantyl)amino]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;3-[4-(6-methoxy-1,3-benzothiazol-2-yl)butyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-oxido-6-(2-phenylsulfanylethylamino)benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione;2-oxido-3-[3-[(4-oxo-5-phenyl-1,3-oxazolidin-2-ylidene)amino]propyl]benzo[f]benzotriazol-2-ium-4,9-dione is sourced from PubChem (CID 164972013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).