3-chloro-1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium;2,3-dihydro-1H-inden-5-amine;N',N'-dimethyl-N-(1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine;N-(1,4-dioxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine;4-nitro-2,3-dihydro-1H-inden-5-amine;6-nitro-2,3-dihydro-1H-inden-5-amine;1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-amine

C75H87ClN22O9 — CID 158664796

About 3-chloro-1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium;2,3-dihydro-1H-inden-5-amine;N',N'-dimethyl-N-(1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine;N-(1,4-dioxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine;4-nitro-2,3-dihydro-1H-inden-5-amine;6-nitro-2,3-dihydro-1H-inden-5-amine;1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-amine

3-chloro-1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium;2,3-dihydro-1H-inden-5-amine;N',N'-dimethyl-N-(1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine;N-(1,4-dioxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine;4-nitro-2,3-dihydro-1H-inden-5-amine;6-nitro-2,3-dihydro-1H-inden-5-amine;1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-amine (PubChem CID 158664796) has the molecular formula C75H87ClN22O9 and a molecular weight of 1476.12 g/mol. Its IUPAC name is 3-chloro-1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium;2,3-dihydro-1H-inden-5-amine;N',N'-dimethyl-N-(1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine;N-(1,4-dioxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine;4-nitro-2,3-dihydro-1H-inden-5-amine;6-nitro-2,3-dihydro-1H-inden-5-amine;1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-amine.

Molecular Properties

• Compound Name: 3-chloro-1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium;2,3-dihydro-1H-inden-5-amine;N',N'-dimethyl-N-(1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine;N-(1,4-dioxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine;4-nitro-2,3-dihydro-1H-inden-5-amine;6-nitro-2,3-dihydro-1H-inden-5-amine;1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-amine
• PubChem CID: 158664796
• Molecular Formula: C75H87ClN22O9
• Molecular Weight: 1476.12 g/mol
• Exact Mass: 1474.67
• IUPAC Name: 3-chloro-1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium;2,3-dihydro-1H-inden-5-amine;N',N'-dimethyl-N-(1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine;N-(1,4-dioxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine;4-nitro-2,3-dihydro-1H-inden-5-amine;6-nitro-2,3-dihydro-1H-inden-5-amine;1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-amine
• SMILES: CN(C)CCNc1n[n+]([O-])c2c3c(ccc2[n+]1[O-])CCC3.CN(C)CCNc1nc2ccc3c(c2[n+]([O-])n1)CCC3.Nc1cc2c(cc1[N+](=O)[O-])CCC2.Nc1ccc2c(c1)CCC2.Nc1ccc2c(c1[N+](=O)[O-])CCC2.Nc1nc2ccc3c(c2[n+]([O-])n1)CCC3.[O-][n+]1nc(Cl)nc2ccc3c(c21)CCC3
• InChI: InChI=1S/C14H19N5O2.C14H19N5O.C10H8ClN3O.C10H10N4O.2C9H10N2O2.C9H11N/c1-17(2)9-8-15-14-16-19(21)13-11-5-3-4-10(11)6-7-12(13)18(14)20;1-18(2)9-8-15-14-16-12-7-6-10-4-3-5-11(10)13(12)19(20)17-14;2*11-10-12-8-5-4-6-2-1-3-7(6)9(8)14(15)13-10;10-8-4-6-2-1-3-7(6)5-9(8)11(12)13;10-8-5-4-6-2-1-3-7(6)9(8)11(12)13;10-9-5-4-7-2-1-3-8(7)6-9/h6-7H,3-5,8-9H2,1-2H3,(H,15,16);6-7H,3-5,8-9H2,1-2H3,(H,15,16,17);4-5H,1-3H2;4-5H,1-3H2,(H2,11,12,13);2*4-5H,1-3,10H2;4-6H,1-3,10H2
• InChIKey: IDFCYZWCPYQNEQ-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 445.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1476.12
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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-chloro-1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium;2,3-dihydro-1H-inden-5-amine;N',N'-dimethyl-N-(1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine;N-(1,4-dioxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine;4-nitro-2,3-dihydro-1H-inden-5-amine;6-nitro-2,3-dihydro-1H-inden-5-amine;1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-amine?

The IUPAC name of 3-chloro-1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium;2,3-dihydro-1H-inden-5-amine;N',N'-dimethyl-N-(1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine;N-(1,4-dioxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine;4-nitro-2,3-dihydro-1H-inden-5-amine;6-nitro-2,3-dihydro-1H-inden-5-amine;1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-amine (CID 158664796) is 3-chloro-1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium;2,3-dihydro-1H-inden-5-amine;N',N'-dimethyl-N-(1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine;N-(1,4-dioxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine;4-nitro-2,3-dihydro-1H-inden-5-amine;6-nitro-2,3-dihydro-1H-inden-5-amine;1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-amine.

What is the SMILES notation for 3-chloro-1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium;2,3-dihydro-1H-inden-5-amine;N',N'-dimethyl-N-(1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine;N-(1,4-dioxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine;4-nitro-2,3-dihydro-1H-inden-5-amine;6-nitro-2,3-dihydro-1H-inden-5-amine;1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-amine?

The canonical SMILES for 3-chloro-1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium;2,3-dihydro-1H-inden-5-amine;N',N'-dimethyl-N-(1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine;N-(1,4-dioxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine;4-nitro-2,3-dihydro-1H-inden-5-amine;6-nitro-2,3-dihydro-1H-inden-5-amine;1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-amine is CN(C)CCNc1n[n+]([O-])c2c3c(ccc2[n+]1[O-])CCC3.CN(C)CCNc1nc2ccc3c(c2[n+]([O-])n1)CCC3.Nc1cc2c(cc1[N+](=O)[O-])CCC2.Nc1ccc2c(c1)CCC2.Nc1ccc2c(c1[N+](=O)[O-])CCC2.Nc1nc2ccc3c(c2[n+]([O-])n1)CCC3.[O-][n+]1nc(Cl)nc2ccc3c(c21)CCC3.

What is the InChIKey of 3-chloro-1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium;2,3-dihydro-1H-inden-5-amine;N',N'-dimethyl-N-(1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine;N-(1,4-dioxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine;4-nitro-2,3-dihydro-1H-inden-5-amine;6-nitro-2,3-dihydro-1H-inden-5-amine;1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-amine?

The InChIKey is IDFCYZWCPYQNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2.C14H19N5O.C10H8ClN3O.C10H10N4O.2C9H10N2O2.C9H11N/c1-17(2)9-8-15-14-16-19(21)13-11-5-3-4-10(11)6-7-12(13)18(14)20;1-18(2)9-8-15-14-16-12-7-6-10-4-3-5-11(10)13(12)19(20)17-14;2*11-10-12-8-5-4-6-2-1-3-7(6)9(8)14(15)13-10;10-8-4-6-2-1-3-7(6)5-9(8)11(12)13;10-8-5-4-6-2-1-3-7(6)9(8)11(12)13;10-9-5-4-7-2-1-3-8(7)6-9/h6-7H,3-5,8-9H2,1-2H3,(H,15,16);6-7H,3-5,8-9H2,1-2H3,(H,15,16,17);4-5H,1-3H2;4-5H,1-3H2,(H2,11,12,13);2*4-5H,1-3,10H2;4-6H,1-3,10H2.

What are the key properties of 3-chloro-1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium;2,3-dihydro-1H-inden-5-amine;N',N'-dimethyl-N-(1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine;N-(1,4-dioxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine;4-nitro-2,3-dihydro-1H-inden-5-amine;6-nitro-2,3-dihydro-1H-inden-5-amine;1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-amine?

3-chloro-1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium;2,3-dihydro-1H-inden-5-amine;N',N'-dimethyl-N-(1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine;N-(1,4-dioxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine;4-nitro-2,3-dihydro-1H-inden-5-amine;6-nitro-2,3-dihydro-1H-inden-5-amine;1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-amine has a molecular weight of 1476.12 g/mol, XLogP of 7.52, 10 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium;2,3-dihydro-1H-inden-5-amine;N',N'-dimethyl-N-(1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine;N-(1,4-dioxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine;4-nitro-2,3-dihydro-1H-inden-5-amine;6-nitro-2,3-dihydro-1H-inden-5-amine;1-oxido-8,9-dihydro-7H-cyclopenta[h][1,2,4]benzotriazin-1-ium-3-amine is sourced from PubChem (CID 158664796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).