3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-1-oxidobenzo[f]benzotriazol-1-ium-4,9-dione;methane;3-[3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinazolin-1-ium-4,9-dione;3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-[3-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]propyl]benzo[f]benzotriazol-3-ium-4,9-dione;1-oxido-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-(3-pyridin-2-ylpropyl)benzo[f]benzotriazol-3-ium-4,9-dione

C145H148N36O23S — CID 162130654

About 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-1-oxidobenzo[f]benzotriazol-1-ium-4,9-dione;methane;3-[3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinazolin-1-ium-4,9-dione;3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-[3-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]propyl]benzo[f]benzotriazol-3-ium-4,9-dione;1-oxido-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-(3-pyridin-2-ylpropyl)benzo[f]benzotriazol-3-ium-4,9-dione

3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-1-oxidobenzo[f]benzotriazol-1-ium-4,9-dione;methane;3-[3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinazolin-1-ium-4,9-dione;3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-[3-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]propyl]benzo[f]benzotriazol-3-ium-4,9-dione;1-oxido-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-(3-pyridin-2-ylpropyl)benzo[f]benzotriazol-3-ium-4,9-dione (PubChem CID 162130654) has the molecular formula C145H148N36O23S and a molecular weight of 2795.07 g/mol. Its IUPAC name is 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-1-oxidobenzo[f]benzotriazol-1-ium-4,9-dione;methane;3-[3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinazolin-1-ium-4,9-dione;3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-[3-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]propyl]benzo[f]benzotriazol-3-ium-4,9-dione;1-oxido-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-(3-pyridin-2-ylpropyl)benzo[f]benzotriazol-3-ium-4,9-dione.

Molecular Properties

• Compound Name: 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-1-oxidobenzo[f]benzotriazol-1-ium-4,9-dione;methane;3-[3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinazolin-1-ium-4,9-dione;3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-[3-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]propyl]benzo[f]benzotriazol-3-ium-4,9-dione;1-oxido-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-(3-pyridin-2-ylpropyl)benzo[f]benzotriazol-3-ium-4,9-dione
• PubChem CID: 162130654
• Molecular Formula: C145H148N36O23S
• Molecular Weight: 2795.07 g/mol
• Exact Mass: 2793.12
• IUPAC Name: 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-1-oxidobenzo[f]benzotriazol-1-ium-4,9-dione;methane;3-[3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinazolin-1-ium-4,9-dione;3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-[3-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]propyl]benzo[f]benzotriazol-3-ium-4,9-dione;1-oxido-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-(3-pyridin-2-ylpropyl)benzo[f]benzotriazol-3-ium-4,9-dione
• SMILES: C.C.C.Cc1cnccc1N1CCN(CCCn2n[n+]([O-])c3c2C(=O)c2ncncc2C3=O)CC1.O=C1c2cc([N+](=O)[O-])ccc2C(=O)c2c1n(CCCN1CCC3(CCCC3)CC1)n[n+]2[O-].O=C1c2ccccc2C(=O)c2c1n(CCCc1ccc(-c3ccc4sc(CCc5ccccc5)nc4c3)cc1)n[n+]2[O-].O=C1c2ccccc2C(=O)c2c1n(CCCc1ccccn1)n[n+]2[O-].O=C1c2ncccc2C(=O)c2c1n(CCCN1CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC1)n[n+]2[O-].O=C1c2ncccc2C(=O)c2c1n(CCCN1CCN(c3ccccn3)CC1)n[n+]2[O-]
• InChI: InChI=1S/C34H26N4O3S.C26H28N8O6.C22H25N5O5.C21H22N8O3.C21H21N7O3.C18H14N4O3.3CH4/c39-33-26-10-4-5-11-27(26)34(40)32-31(33)37(36-38(32)41)20-6-9-23-12-15-24(16-13-23)25-17-18-29-28(21-25)35-30(42-29)19-14-22-7-2-1-3-8-22;35-25-19-3-1-6-27-22(19)26(36)23-24(25)33(37)28-32(23)8-2-7-29-9-11-30(12-10-29)18-4-5-20(34(38)39)21(17-18)31-13-15-40-16-14-31;28-20-16-5-4-15(27(31)32)14-17(16)21(29)18-19(20)26(30)23-25(18)11-3-10-24-12-8-22(9-13-24)6-1-2-7-22;1-14-11-22-4-3-16(14)27-9-7-26(8-10-27)5-2-6-28-18-19(29(32)25-28)20(30)15-12-23-13-24-17(15)21(18)31;29-20-15-5-3-8-23-17(15)21(30)18-19(20)28(31)24-27(18)10-4-9-25-11-13-26(14-12-25)16-6-1-2-7-22-16;23-17-13-8-1-2-9-14(13)18(24)16-15(17)21(20-22(16)25)11-5-7-12-6-3-4-10-19-12;;;/h1-5,7-8,10-13,15-18,21H,6,9,14,19-20H2;1,3-6,17H,2,7-16H2;4-5,14H,1-3,6-13H2;3-4,11-13H,2,5-10H2,1H3;1-3,5-8H,4,9-14H2;1-4,6,8-10H,5,7,11H2;3*1H4
• InChIKey: ZIPRFVDMHMCHEX-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 697.95 Ų
• H-Bond Acceptors: 52
• Rotatable Bonds: 34
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2795.07
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-1-oxidobenzo[f]benzotriazol-1-ium-4,9-dione;methane;3-[3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinazolin-1-ium-4,9-dione;3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-[3-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]propyl]benzo[f]benzotriazol-3-ium-4,9-dione;1-oxido-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-(3-pyridin-2-ylpropyl)benzo[f]benzotriazol-3-ium-4,9-dione?

The IUPAC name of 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-1-oxidobenzo[f]benzotriazol-1-ium-4,9-dione;methane;3-[3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinazolin-1-ium-4,9-dione;3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-[3-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]propyl]benzo[f]benzotriazol-3-ium-4,9-dione;1-oxido-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-(3-pyridin-2-ylpropyl)benzo[f]benzotriazol-3-ium-4,9-dione (CID 162130654) is 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-1-oxidobenzo[f]benzotriazol-1-ium-4,9-dione;methane;3-[3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinazolin-1-ium-4,9-dione;3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-[3-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]propyl]benzo[f]benzotriazol-3-ium-4,9-dione;1-oxido-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-(3-pyridin-2-ylpropyl)benzo[f]benzotriazol-3-ium-4,9-dione.

What is the SMILES notation for 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-1-oxidobenzo[f]benzotriazol-1-ium-4,9-dione;methane;3-[3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinazolin-1-ium-4,9-dione;3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-[3-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]propyl]benzo[f]benzotriazol-3-ium-4,9-dione;1-oxido-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-(3-pyridin-2-ylpropyl)benzo[f]benzotriazol-3-ium-4,9-dione?

The canonical SMILES for 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-1-oxidobenzo[f]benzotriazol-1-ium-4,9-dione;methane;3-[3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinazolin-1-ium-4,9-dione;3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-[3-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]propyl]benzo[f]benzotriazol-3-ium-4,9-dione;1-oxido-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-(3-pyridin-2-ylpropyl)benzo[f]benzotriazol-3-ium-4,9-dione is C.C.C.Cc1cnccc1N1CCN(CCCn2n[n+]([O-])c3c2C(=O)c2ncncc2C3=O)CC1.O=C1c2cc([N+](=O)[O-])ccc2C(=O)c2c1n(CCCN1CCC3(CCCC3)CC1)n[n+]2[O-].O=C1c2ccccc2C(=O)c2c1n(CCCc1ccc(-c3ccc4sc(CCc5ccccc5)nc4c3)cc1)n[n+]2[O-].O=C1c2ccccc2C(=O)c2c1n(CCCc1ccccn1)n[n+]2[O-].O=C1c2ncccc2C(=O)c2c1n(CCCN1CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC1)n[n+]2[O-].O=C1c2ncccc2C(=O)c2c1n(CCCN1CCN(c3ccccn3)CC1)n[n+]2[O-].

What is the InChIKey of 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-1-oxidobenzo[f]benzotriazol-1-ium-4,9-dione;methane;3-[3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinazolin-1-ium-4,9-dione;3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-[3-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]propyl]benzo[f]benzotriazol-3-ium-4,9-dione;1-oxido-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-(3-pyridin-2-ylpropyl)benzo[f]benzotriazol-3-ium-4,9-dione?

The InChIKey is ZIPRFVDMHMCHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O3S.C26H28N8O6.C22H25N5O5.C21H22N8O3.C21H21N7O3.C18H14N4O3.3CH4/c39-33-26-10-4-5-11-27(26)34(40)32-31(33)37(36-38(32)41)20-6-9-23-12-15-24(16-13-23)25-17-18-29-28(21-25)35-30(42-29)19-14-22-7-2-1-3-8-22;35-25-19-3-1-6-27-22(19)26(36)23-24(25)33(37)28-32(23)8-2-7-29-9-11-30(12-10-29)18-4-5-20(34(38)39)21(17-18)31-13-15-40-16-14-31;28-20-16-5-4-15(27(31)32)14-17(16)21(29)18-19(20)26(30)23-25(18)11-3-10-24-12-8-22(9-13-24)6-1-2-7-22;1-14-11-22-4-3-16(14)27-9-7-26(8-10-27)5-2-6-28-18-19(29(32)25-28)20(30)15-12-23-13-24-17(15)21(18)31;29-20-15-5-3-8-23-17(15)21(30)18-19(20)28(31)24-27(18)10-4-9-25-11-13-26(14-12-25)16-6-1-2-7-22-16;23-17-13-8-1-2-9-14(13)18(24)16-15(17)21(20-22(16)25)11-5-7-12-6-3-4-10-19-12;;;/h1-5,7-8,10-13,15-18,21H,6,9,14,19-20H2;1,3-6,17H,2,7-16H2;4-5,14H,1-3,6-13H2;3-4,11-13H,2,5-10H2,1H3;1-3,5-8H,4,9-14H2;1-4,6,8-10H,5,7,11H2;3*1H4.

What are the key properties of 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-1-oxidobenzo[f]benzotriazol-1-ium-4,9-dione;methane;3-[3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinazolin-1-ium-4,9-dione;3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-[3-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]propyl]benzo[f]benzotriazol-3-ium-4,9-dione;1-oxido-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-(3-pyridin-2-ylpropyl)benzo[f]benzotriazol-3-ium-4,9-dione?

3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-1-oxidobenzo[f]benzotriazol-1-ium-4,9-dione;methane;3-[3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinazolin-1-ium-4,9-dione;3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-[3-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]propyl]benzo[f]benzotriazol-3-ium-4,9-dione;1-oxido-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-(3-pyridin-2-ylpropyl)benzo[f]benzotriazol-3-ium-4,9-dione has a molecular weight of 2795.07 g/mol, XLogP of 12.40, 34 rotatable bonds, 0 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-1-oxidobenzo[f]benzotriazol-1-ium-4,9-dione;methane;3-[3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinazolin-1-ium-4,9-dione;3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-[3-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]propyl]benzo[f]benzotriazol-3-ium-4,9-dione;1-oxido-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-(3-pyridin-2-ylpropyl)benzo[f]benzotriazol-3-ium-4,9-dione is sourced from PubChem (CID 162130654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).