sodium;2-chloro-N,N-dimethylethanamine;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;bis(N'-[4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carboximidamide);N,N-dimethyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine;hydride;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride

C70H100Cl2N17NaO9S2 — CID 157274266

About sodium;2-chloro-N,N-dimethylethanamine;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;bis(N'-[4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carboximidamide);N,N-dimethyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine;hydride;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride

sodium;2-chloro-N,N-dimethylethanamine;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;bis(N'-[4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carboximidamide);N,N-dimethyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine;hydride;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride (PubChem CID 157274266) has the molecular formula C70H100Cl2N17NaO9S2 and a molecular weight of 1481.71 g/mol. Its IUPAC name is sodium;2-chloro-N,N-dimethylethanamine;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;bis(N'-[4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carboximidamide);N,N-dimethyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine;hydride;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride.

Molecular Properties

• Compound Name: sodium;2-chloro-N,N-dimethylethanamine;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;bis(N'-[4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carboximidamide);N,N-dimethyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine;hydride;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
• PubChem CID: 157274266
• Molecular Formula: C70H100Cl2N17NaO9S2
• Molecular Weight: 1481.71 g/mol
• Exact Mass: 1479.66
• IUPAC Name: sodium;2-chloro-N,N-dimethylethanamine;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;bis(N'-[4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carboximidamide);N,N-dimethyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine;hydride;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
• SMILES: CN(C)CCCl.CN(C)CCN1CCOc2ccc(/N=C(\N)c3cccs3)cc21.CN(C)CCN1CCOc2ccc(/N=C(\N)c3cccs3)cc21.CN(C)CCN1CCOc2ccc(N)cc21.CN(C)CCN1CCOc2ccc([N+](=O)[O-])cc21.Cl.O=[N+]([O-])c1ccc2c(c1)NCCO2.[H-].[Na+]
• InChI: InChI=1S/2C17H22N4OS.C12H17N3O3.C12H19N3O.C8H8N2O3.C4H10ClN.ClH.Na.H/c2*1-20(2)7-8-21-9-10-22-15-6-5-13(12-14(15)21)19-17(18)16-4-3-11-23-16;1-13(2)5-6-14-7-8-18-12-4-3-10(15(16)17)9-11(12)14;1-14(2)5-6-15-7-8-16-12-4-3-10(13)9-11(12)15;11-10(12)6-1-2-8-7(5-6)9-3-4-13-8;1-6(2)4-3-5;;;/h2*3-6,11-12H,7-10H2,1-2H3,(H2,18,19);3-4,9H,5-8H2,1-2H3;3-4,9H,5-8,13H2,1-2H3;1-2,5,9H,3-4H2;3-4H2,1-2H3;1H;;/q;;;;;;;+1;-1
• InChIKey: ZDMBEMRZZWAWLJ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 276.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1481.71
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-chloro-N,N-dimethylethanamine;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;bis(N'-[4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carboximidamide);N,N-dimethyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine;hydride;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride?

The IUPAC name of sodium;2-chloro-N,N-dimethylethanamine;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;bis(N'-[4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carboximidamide);N,N-dimethyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine;hydride;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride (CID 157274266) is sodium;2-chloro-N,N-dimethylethanamine;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;bis(N'-[4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carboximidamide);N,N-dimethyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine;hydride;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride.

What is the SMILES notation for sodium;2-chloro-N,N-dimethylethanamine;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;bis(N'-[4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carboximidamide);N,N-dimethyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine;hydride;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride?

The canonical SMILES for sodium;2-chloro-N,N-dimethylethanamine;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;bis(N'-[4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carboximidamide);N,N-dimethyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine;hydride;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride is CN(C)CCCl.CN(C)CCN1CCOc2ccc(/N=C(\N)c3cccs3)cc21.CN(C)CCN1CCOc2ccc(/N=C(\N)c3cccs3)cc21.CN(C)CCN1CCOc2ccc(N)cc21.CN(C)CCN1CCOc2ccc([N+](=O)[O-])cc21.Cl.O=[N+]([O-])c1ccc2c(c1)NCCO2.[H-].[Na+].

What is the InChIKey of sodium;2-chloro-N,N-dimethylethanamine;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;bis(N'-[4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carboximidamide);N,N-dimethyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine;hydride;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride?

The InChIKey is ZDMBEMRZZWAWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H22N4OS.C12H17N3O3.C12H19N3O.C8H8N2O3.C4H10ClN.ClH.Na.H/c2*1-20(2)7-8-21-9-10-22-15-6-5-13(12-14(15)21)19-17(18)16-4-3-11-23-16;1-13(2)5-6-14-7-8-18-12-4-3-10(15(16)17)9-11(12)14;1-14(2)5-6-15-7-8-16-12-4-3-10(13)9-11(12)15;11-10(12)6-1-2-8-7(5-6)9-3-4-13-8;1-6(2)4-3-5;;;/h2*3-6,11-12H,7-10H2,1-2H3,(H2,18,19);3-4,9H,5-8H2,1-2H3;3-4,9H,5-8,13H2,1-2H3;1-2,5,9H,3-4H2;3-4H2,1-2H3;1H;;/q;;;;;;;+1;-1.

What are the key properties of sodium;2-chloro-N,N-dimethylethanamine;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;bis(N'-[4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carboximidamide);N,N-dimethyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine;hydride;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride?

sodium;2-chloro-N,N-dimethylethanamine;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;bis(N'-[4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carboximidamide);N,N-dimethyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine;hydride;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride has a molecular weight of 1481.71 g/mol, XLogP of 7.20, 20 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-chloro-N,N-dimethylethanamine;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;bis(N'-[4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carboximidamide);N,N-dimethyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine;hydride;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride is sourced from PubChem (CID 157274266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).