2-(6-amino-2,3-dihydroindol-1-yl)ethyl-trimethylazanium;methyl sulfate;trimethyl-[2-(6-nitro-2,3-dihydroindol-1-yl)ethyl]azanium;zinc;chloride;hydrochloride

C27H46Cl2N6O6SZn — CID 159905075

About 2-(6-amino-2,3-dihydroindol-1-yl)ethyl-trimethylazanium;methyl sulfate;trimethyl-[2-(6-nitro-2,3-dihydroindol-1-yl)ethyl]azanium;zinc;chloride;hydrochloride

2-(6-amino-2,3-dihydroindol-1-yl)ethyl-trimethylazanium;methyl sulfate;trimethyl-[2-(6-nitro-2,3-dihydroindol-1-yl)ethyl]azanium;zinc;chloride;hydrochloride (PubChem CID 159905075) has the molecular formula C27H46Cl2N6O6SZn and a molecular weight of 719.06 g/mol. Its IUPAC name is 2-(6-amino-2,3-dihydroindol-1-yl)ethyl-trimethylazanium;methyl sulfate;trimethyl-[2-(6-nitro-2,3-dihydroindol-1-yl)ethyl]azanium;zinc;chloride;hydrochloride.

Molecular Properties

• Compound Name: 2-(6-amino-2,3-dihydroindol-1-yl)ethyl-trimethylazanium;methyl sulfate;trimethyl-[2-(6-nitro-2,3-dihydroindol-1-yl)ethyl]azanium;zinc;chloride;hydrochloride
• PubChem CID: 159905075
• Molecular Formula: C27H46Cl2N6O6SZn
• Molecular Weight: 719.06 g/mol
• Exact Mass: 716.19
• IUPAC Name: 2-(6-amino-2,3-dihydroindol-1-yl)ethyl-trimethylazanium;methyl sulfate;trimethyl-[2-(6-nitro-2,3-dihydroindol-1-yl)ethyl]azanium;zinc;chloride;hydrochloride
• SMILES: COS(=O)(=O)[O-].C[N+](C)(C)CCN1CCc2ccc(N)cc21.C[N+](C)(C)CCN1CCc2ccc([N+](=O)[O-])cc21.Cl.[Cl-].[Zn]
• InChI: InChI=1S/C13H20N3O2.C13H22N3.CH4O4S.2ClH.Zn/c1-16(2,3)9-8-14-7-6-11-4-5-12(15(17)18)10-13(11)14;1-16(2,3)9-8-15-7-6-11-4-5-12(14)10-13(11)15;1-5-6(2,3)4;;;/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9,14H2,1-3H3;1H3,(H,2,3,4);2*1H;/q2*+1;;;;/p-2
• InChIKey: XGAYJGZLQGGDKJ-UHFFFAOYSA-L
• XLogP: -0.48
• TPSA: 142.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.06
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2,3-dihydroindol-1-yl)ethyl-trimethylazanium;methyl sulfate;trimethyl-[2-(6-nitro-2,3-dihydroindol-1-yl)ethyl]azanium;zinc;chloride;hydrochloride?

The IUPAC name of 2-(6-amino-2,3-dihydroindol-1-yl)ethyl-trimethylazanium;methyl sulfate;trimethyl-[2-(6-nitro-2,3-dihydroindol-1-yl)ethyl]azanium;zinc;chloride;hydrochloride (CID 159905075) is 2-(6-amino-2,3-dihydroindol-1-yl)ethyl-trimethylazanium;methyl sulfate;trimethyl-[2-(6-nitro-2,3-dihydroindol-1-yl)ethyl]azanium;zinc;chloride;hydrochloride.

What is the SMILES notation for 2-(6-amino-2,3-dihydroindol-1-yl)ethyl-trimethylazanium;methyl sulfate;trimethyl-[2-(6-nitro-2,3-dihydroindol-1-yl)ethyl]azanium;zinc;chloride;hydrochloride?

The canonical SMILES for 2-(6-amino-2,3-dihydroindol-1-yl)ethyl-trimethylazanium;methyl sulfate;trimethyl-[2-(6-nitro-2,3-dihydroindol-1-yl)ethyl]azanium;zinc;chloride;hydrochloride is COS(=O)(=O)[O-].C[N+](C)(C)CCN1CCc2ccc(N)cc21.C[N+](C)(C)CCN1CCc2ccc([N+](=O)[O-])cc21.Cl.[Cl-].[Zn].

What is the InChIKey of 2-(6-amino-2,3-dihydroindol-1-yl)ethyl-trimethylazanium;methyl sulfate;trimethyl-[2-(6-nitro-2,3-dihydroindol-1-yl)ethyl]azanium;zinc;chloride;hydrochloride?

The InChIKey is XGAYJGZLQGGDKJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H20N3O2.C13H22N3.CH4O4S.2ClH.Zn/c1-16(2,3)9-8-14-7-6-11-4-5-12(15(17)18)10-13(11)14;1-16(2,3)9-8-15-7-6-11-4-5-12(14)10-13(11)15;1-5-6(2,3)4;;;/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9,14H2,1-3H3;1H3,(H,2,3,4);2*1H;/q2*+1;;;;/p-2.

What are the key properties of 2-(6-amino-2,3-dihydroindol-1-yl)ethyl-trimethylazanium;methyl sulfate;trimethyl-[2-(6-nitro-2,3-dihydroindol-1-yl)ethyl]azanium;zinc;chloride;hydrochloride?

2-(6-amino-2,3-dihydroindol-1-yl)ethyl-trimethylazanium;methyl sulfate;trimethyl-[2-(6-nitro-2,3-dihydroindol-1-yl)ethyl]azanium;zinc;chloride;hydrochloride has a molecular weight of 719.06 g/mol, XLogP of -0.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-amino-2,3-dihydroindol-1-yl)ethyl-trimethylazanium;methyl sulfate;trimethyl-[2-(6-nitro-2,3-dihydroindol-1-yl)ethyl]azanium;zinc;chloride;hydrochloride is sourced from PubChem (CID 159905075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).