Disodium;bis(1-[3-amino-4-(methylamino)phenyl]ethanone);deuterio(fluoro)methane;1-(1,2-dimethylbenzimidazol-5-yl)ethanone;ethanol;1-(4-fluoro-3-nitrophenyl)ethanone;hydroxyazanide;methanamine;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone;1-methylbenzimidazole-5-carboxylic acid;1-(1-methylbenzimidazol-5-yl)ethanone;1,1,1-trimethoxyethane;trimethoxymethane;(vanadium)

C82H123F3N16Na2O22V32 — CID 161700247

About Disodium;bis(1-[3-amino-4-(methylamino)phenyl]ethanone);deuterio(fluoro)methane;1-(1,2-dimethylbenzimidazol-5-yl)ethanone;ethanol;1-(4-fluoro-3-nitrophenyl)ethanone;hydroxyazanide;methanamine;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone;1-methylbenzimidazole-5-carboxylic acid;1-(1-methylbenzimidazol-5-yl)ethanone;1,1,1-trimethoxyethane;trimethoxymethane;(vanadium)

Disodium;bis(1-[3-amino-4-(methylamino)phenyl]ethanone);deuterio(fluoro)methane;1-(1,2-dimethylbenzimidazol-5-yl)ethanone;ethanol;1-(4-fluoro-3-nitrophenyl)ethanone;hydroxyazanide;methanamine;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone;1-methylbenzimidazole-5-carboxylic acid;1-(1-methylbenzimidazol-5-yl)ethanone;1,1,1-trimethoxyethane;trimethoxymethane;(vanadium) (PubChem CID 161700247) has the molecular formula C82H123F3N16Na2O22V32 and a molecular weight of 3420.10 g/mol. Its IUPAC name is disodium;bis(1-[3-amino-4-(methylamino)phenyl]ethanone);deuterio(fluoro)methane;1-(1,2-dimethylbenzimidazol-5-yl)ethanone;ethanol;1-(4-fluoro-3-nitrophenyl)ethanone;hydroxyazanide;methanamine;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone;1-methylbenzimidazole-5-carboxylic acid;1-(1-methylbenzimidazol-5-yl)ethanone;1,1,1-trimethoxyethane;trimethoxymethane;(vanadium).

Molecular Properties

• Compound Name: Disodium;bis(1-[3-amino-4-(methylamino)phenyl]ethanone);deuterio(fluoro)methane;1-(1,2-dimethylbenzimidazol-5-yl)ethanone;ethanol;1-(4-fluoro-3-nitrophenyl)ethanone;hydroxyazanide;methanamine;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone;1-methylbenzimidazole-5-carboxylic acid;1-(1-methylbenzimidazol-5-yl)ethanone;1,1,1-trimethoxyethane;trimethoxymethane;(vanadium)
• PubChem CID: 161700247
• Molecular Formula: C82H123F3N16Na2O22V32
• Molecular Weight: 3420.10 g/mol
• Exact Mass: 3419.09
• IUPAC Name: disodium;bis(1-[3-amino-4-(methylamino)phenyl]ethanone);deuterio(fluoro)methane;1-(1,2-dimethylbenzimidazol-5-yl)ethanone;ethanol;1-(4-fluoro-3-nitrophenyl)ethanone;hydroxyazanide;methanamine;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone;1-methylbenzimidazole-5-carboxylic acid;1-(1-methylbenzimidazol-5-yl)ethanone;1,1,1-trimethoxyethane;trimethoxymethane;(vanadium)
• SMILES: [2H]CF.[2H]CF.C.CCO.CCO.CC1=NC2=C(N1C)C=CC(=C2)C(=O)C.CC(=O)C1=CC(=C(C=C1)NC)N.CC(=O)C1=CC(=C(C=C1)NC)N.CC(=O)C1=CC2=C(C=C1)N(C=N2)C.CC(=O)C1=CC(=C(C=C1)NC)[N+](=O)[O-].CC(=O)C1=CC(=C(C=C1)F)[N+](=O)[O-].CC(OC)(OC)OC.CN.CN1C=NC2=C1C=CC(=C2)C(=O)O.COC(OC)OC.[NH-]O.[NH-]O.[Na+].[Na+].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V]
• InChI: InChI=1S/C11H12N2O.C10H10N2O.C9H10N2O3.C9H8N2O2.2C9H12N2O.C8H6FNO3.C5H12O3.C4H10O3.2C2H6O.2CH3F.CH5N.CH4.2H2NO.2Na.32V/c1-7(14)9-4-5-11-10(6-9)12-8(2)13(11)3;1-7(13)8-3-4-10-9(5-8)11-6-12(10)2;1-6(12)7-3-4-8(10-2)9(5-7)11(13)14;1-11-5-10-7-4-6(9(12)13)2-3-8(7)11;2*1-6(12)7-3-4-9(11-2)8(10)5-7;1-5(11)6-2-3-7(9)8(4-6)10(12)13;1-5(6-2,7-3)8-4;1-5-4(6-2)7-3;2*1-2-3;3*1-2;;2*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-6H,1-3H3;3-6H,1-2H3;3-5,10H,1-2H3;2-5H,1H3,(H,12,13);2*3-5,11H,10H2,1-2H3;2-4H,1H3;1-4H3;4H,1-3H3;2*3H,2H2,1H3;2*1H3;2H2,1H3;1H4;2*1-2H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;2*-1;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;2*1D
• InChIKey: XFXPSRLAXHEGPQ-DJVHZPPHSA-N
• XLogP: —
• TPSA: 537.00 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 16
• Heavy Atoms: 157
• Complexity: 1400

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3420.10
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Disodium;bis(1-[3-amino-4-(methylamino)phenyl]ethanone);deuterio(fluoro)methane;1-(1,2-dimethylbenzimidazol-5-yl)ethanone;ethanol;1-(4-fluoro-3-nitrophenyl)ethanone;hydroxyazanide;methanamine;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone;1-methylbenzimidazole-5-carboxylic acid;1-(1-methylbenzimidazol-5-yl)ethanone;1,1,1-trimethoxyethane;trimethoxymethane;(vanadium)?

The IUPAC name of Disodium;bis(1-[3-amino-4-(methylamino)phenyl]ethanone);deuterio(fluoro)methane;1-(1,2-dimethylbenzimidazol-5-yl)ethanone;ethanol;1-(4-fluoro-3-nitrophenyl)ethanone;hydroxyazanide;methanamine;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone;1-methylbenzimidazole-5-carboxylic acid;1-(1-methylbenzimidazol-5-yl)ethanone;1,1,1-trimethoxyethane;trimethoxymethane;(vanadium) (CID 161700247) is disodium;bis(1-[3-amino-4-(methylamino)phenyl]ethanone);deuterio(fluoro)methane;1-(1,2-dimethylbenzimidazol-5-yl)ethanone;ethanol;1-(4-fluoro-3-nitrophenyl)ethanone;hydroxyazanide;methanamine;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone;1-methylbenzimidazole-5-carboxylic acid;1-(1-methylbenzimidazol-5-yl)ethanone;1,1,1-trimethoxyethane;trimethoxymethane;(vanadium).

What is the SMILES notation for Disodium;bis(1-[3-amino-4-(methylamino)phenyl]ethanone);deuterio(fluoro)methane;1-(1,2-dimethylbenzimidazol-5-yl)ethanone;ethanol;1-(4-fluoro-3-nitrophenyl)ethanone;hydroxyazanide;methanamine;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone;1-methylbenzimidazole-5-carboxylic acid;1-(1-methylbenzimidazol-5-yl)ethanone;1,1,1-trimethoxyethane;trimethoxymethane;(vanadium)?

The canonical SMILES for Disodium;bis(1-[3-amino-4-(methylamino)phenyl]ethanone);deuterio(fluoro)methane;1-(1,2-dimethylbenzimidazol-5-yl)ethanone;ethanol;1-(4-fluoro-3-nitrophenyl)ethanone;hydroxyazanide;methanamine;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone;1-methylbenzimidazole-5-carboxylic acid;1-(1-methylbenzimidazol-5-yl)ethanone;1,1,1-trimethoxyethane;trimethoxymethane;(vanadium) is [2H]CF.[2H]CF.C.CCO.CCO.CC1=NC2=C(N1C)C=CC(=C2)C(=O)C.CC(=O)C1=CC(=C(C=C1)NC)N.CC(=O)C1=CC(=C(C=C1)NC)N.CC(=O)C1=CC2=C(C=C1)N(C=N2)C.CC(=O)C1=CC(=C(C=C1)NC)[N+](=O)[O-].CC(=O)C1=CC(=C(C=C1)F)[N+](=O)[O-].CC(OC)(OC)OC.CN.CN1C=NC2=C1C=CC(=C2)C(=O)O.COC(OC)OC.[NH-]O.[NH-]O.[Na+].[Na+].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].

What is the InChIKey of Disodium;bis(1-[3-amino-4-(methylamino)phenyl]ethanone);deuterio(fluoro)methane;1-(1,2-dimethylbenzimidazol-5-yl)ethanone;ethanol;1-(4-fluoro-3-nitrophenyl)ethanone;hydroxyazanide;methanamine;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone;1-methylbenzimidazole-5-carboxylic acid;1-(1-methylbenzimidazol-5-yl)ethanone;1,1,1-trimethoxyethane;trimethoxymethane;(vanadium)?

The InChIKey is XFXPSRLAXHEGPQ-DJVHZPPHSA-N. The full InChI is InChI=1S/C11H12N2O.C10H10N2O.C9H10N2O3.C9H8N2O2.2C9H12N2O.C8H6FNO3.C5H12O3.C4H10O3.2C2H6O.2CH3F.CH5N.CH4.2H2NO.2Na.32V/c1-7(14)9-4-5-11-10(6-9)12-8(2)13(11)3;1-7(13)8-3-4-10-9(5-8)11-6-12(10)2;1-6(12)7-3-4-8(10-2)9(5-7)11(13)14;1-11-5-10-7-4-6(9(12)13)2-3-8(7)11;2*1-6(12)7-3-4-9(11-2)8(10)5-7;1-5(11)6-2-3-7(9)8(4-6)10(12)13;1-5(6-2,7-3)8-4;1-5-4(6-2)7-3;2*1-2-3;3*1-2;;2*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-6H,1-3H3;3-6H,1-2H3;3-5,10H,1-2H3;2-5H,1H3,(H,12,13);2*3-5,11H,10H2,1-2H3;2-4H,1H3;1-4H3;4H,1-3H3;2*3H,2H2,1H3;2*1H3;2H2,1H3;1H4;2*1-2H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;2*-1;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;2*1D;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.

What are the key properties of Disodium;bis(1-[3-amino-4-(methylamino)phenyl]ethanone);deuterio(fluoro)methane;1-(1,2-dimethylbenzimidazol-5-yl)ethanone;ethanol;1-(4-fluoro-3-nitrophenyl)ethanone;hydroxyazanide;methanamine;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone;1-methylbenzimidazole-5-carboxylic acid;1-(1-methylbenzimidazol-5-yl)ethanone;1,1,1-trimethoxyethane;trimethoxymethane;(vanadium)?

Disodium;bis(1-[3-amino-4-(methylamino)phenyl]ethanone);deuterio(fluoro)methane;1-(1,2-dimethylbenzimidazol-5-yl)ethanone;ethanol;1-(4-fluoro-3-nitrophenyl)ethanone;hydroxyazanide;methanamine;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone;1-methylbenzimidazole-5-carboxylic acid;1-(1-methylbenzimidazol-5-yl)ethanone;1,1,1-trimethoxyethane;trimethoxymethane;(vanadium) has a molecular weight of 3420.10 g/mol, XLogP of not available, 16 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for Disodium;bis(1-[3-amino-4-(methylamino)phenyl]ethanone);deuterio(fluoro)methane;1-(1,2-dimethylbenzimidazol-5-yl)ethanone;ethanol;1-(4-fluoro-3-nitrophenyl)ethanone;hydroxyazanide;methanamine;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone;1-methylbenzimidazole-5-carboxylic acid;1-(1-methylbenzimidazol-5-yl)ethanone;1,1,1-trimethoxyethane;trimethoxymethane;(vanadium) is sourced from PubChem (CID 161700247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).