1-(1,3-benzodioxol-5-yl)-N-[[4-(hydroperoxymethyl)-2-nitrophenyl]methyl]-N-methylmethanamine;1-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrophenyl]propan-1-one;bis(N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethylpiperazin-2-yl)-N-[(2-nitro-4-propanoylphenyl)methyl]acetamide);1-[4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-nitrophenyl]propan-1-one;ethane;2-(2-hydroperoxyethyl)-1,4-dimethylpiperazine;bis(methylidenevanadium)

C118H148N16O30V2 — CID 158453564

About 1-(1,3-benzodioxol-5-yl)-N-[[4-(hydroperoxymethyl)-2-nitrophenyl]methyl]-N-methylmethanamine;1-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrophenyl]propan-1-one;bis(N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethylpiperazin-2-yl)-N-[(2-nitro-4-propanoylphenyl)methyl]acetamide);1-[4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-nitrophenyl]propan-1-one;ethane;2-(2-hydroperoxyethyl)-1,4-dimethylpiperazine;bis(methylidenevanadium)

1-(1,3-benzodioxol-5-yl)-N-[[4-(hydroperoxymethyl)-2-nitrophenyl]methyl]-N-methylmethanamine;1-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrophenyl]propan-1-one;bis(N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethylpiperazin-2-yl)-N-[(2-nitro-4-propanoylphenyl)methyl]acetamide);1-[4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-nitrophenyl]propan-1-one;ethane;2-(2-hydroperoxyethyl)-1,4-dimethylpiperazine;bis(methylidenevanadium) (PubChem CID 158453564) has the molecular formula C118H148N16O30V2 and a molecular weight of 2372.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[4-(hydroperoxymethyl)-2-nitrophenyl]methyl]-N-methylmethanamine;1-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrophenyl]propan-1-one;bis(N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethylpiperazin-2-yl)-N-[(2-nitro-4-propanoylphenyl)methyl]acetamide);1-[4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-nitrophenyl]propan-1-one;ethane;2-(2-hydroperoxyethyl)-1,4-dimethylpiperazine;bis(methylidenevanadium).

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[[4-(hydroperoxymethyl)-2-nitrophenyl]methyl]-N-methylmethanamine;1-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrophenyl]propan-1-one;bis(N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethylpiperazin-2-yl)-N-[(2-nitro-4-propanoylphenyl)methyl]acetamide);1-[4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-nitrophenyl]propan-1-one;ethane;2-(2-hydroperoxyethyl)-1,4-dimethylpiperazine;bis(methylidenevanadium)
• PubChem CID: 158453564
• Molecular Formula: C118H148N16O30V2
• Molecular Weight: 2372.45 g/mol
• Exact Mass: 2370.94
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[[4-(hydroperoxymethyl)-2-nitrophenyl]methyl]-N-methylmethanamine;1-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrophenyl]propan-1-one;bis(N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethylpiperazin-2-yl)-N-[(2-nitro-4-propanoylphenyl)methyl]acetamide);1-[4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-nitrophenyl]propan-1-one;ethane;2-(2-hydroperoxyethyl)-1,4-dimethylpiperazine;bis(methylidenevanadium)
• SMILES: C=[V].C=[V].CC.CCC(=O)c1ccc(CN(C)Cc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.CCC(=O)c1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CC2CN(C)CCN2C)c([N+](=O)[O-])c1.CCC(=O)c1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CC2CN(C)CCN2C)c([N+](=O)[O-])c1.CCC(=O)c1ccc(CNCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.CN(Cc1ccc2c(c1)OCO2)Cc1ccc(COO)cc1[N+](=O)[O-].CN1CCN(C)C(CCOO)C1
• InChI: InChI=1S/2C26H32N4O6.C19H20N2O5.C18H18N2O5.C17H18N2O6.C8H18N2O2.C2H6.2CH2.2V/c2*1-4-23(31)19-6-7-20(22(12-19)30(33)34)15-29(14-18-5-8-24-25(11-18)36-17-35-24)26(32)13-21-16-27(2)9-10-28(21)3;1-3-17(22)14-5-6-15(16(9-14)21(23)24)11-20(2)10-13-4-7-18-19(8-13)26-12-25-18;1-2-16(21)13-4-5-14(15(8-13)20(22)23)10-19-9-12-3-6-17-18(7-12)25-11-24-17;1-18(8-12-3-5-16-17(7-12)24-11-23-16)9-14-4-2-13(10-25-22)6-15(14)19(20)21;1-9-4-5-10(2)8(7-9)3-6-12-11;1-2;;;;/h2*5-8,11-12,21H,4,9-10,13-17H2,1-3H3;4-9H,3,10-12H2,1-2H3;3-8,19H,2,9-11H2,1H3;2-7,22H,8-11H2,1H3;8,11H,3-7H2,1-2H3;1-2H3;2*1H2
• InChIKey: KCEIAWRIQACTTA-UHFFFAOYSA-N
• XLogP: 16.93
• TPSA: 513.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 39
• Rotatable Bonds: 42
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2372.45
LogP ≤ 5	16.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[4-(hydroperoxymethyl)-2-nitrophenyl]methyl]-N-methylmethanamine;1-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrophenyl]propan-1-one;bis(N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethylpiperazin-2-yl)-N-[(2-nitro-4-propanoylphenyl)methyl]acetamide);1-[4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-nitrophenyl]propan-1-one;ethane;2-(2-hydroperoxyethyl)-1,4-dimethylpiperazine;bis(methylidenevanadium)?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[4-(hydroperoxymethyl)-2-nitrophenyl]methyl]-N-methylmethanamine;1-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrophenyl]propan-1-one;bis(N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethylpiperazin-2-yl)-N-[(2-nitro-4-propanoylphenyl)methyl]acetamide);1-[4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-nitrophenyl]propan-1-one;ethane;2-(2-hydroperoxyethyl)-1,4-dimethylpiperazine;bis(methylidenevanadium) (CID 158453564) is 1-(1,3-benzodioxol-5-yl)-N-[[4-(hydroperoxymethyl)-2-nitrophenyl]methyl]-N-methylmethanamine;1-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrophenyl]propan-1-one;bis(N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethylpiperazin-2-yl)-N-[(2-nitro-4-propanoylphenyl)methyl]acetamide);1-[4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-nitrophenyl]propan-1-one;ethane;2-(2-hydroperoxyethyl)-1,4-dimethylpiperazine;bis(methylidenevanadium).

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[4-(hydroperoxymethyl)-2-nitrophenyl]methyl]-N-methylmethanamine;1-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrophenyl]propan-1-one;bis(N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethylpiperazin-2-yl)-N-[(2-nitro-4-propanoylphenyl)methyl]acetamide);1-[4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-nitrophenyl]propan-1-one;ethane;2-(2-hydroperoxyethyl)-1,4-dimethylpiperazine;bis(methylidenevanadium)?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[4-(hydroperoxymethyl)-2-nitrophenyl]methyl]-N-methylmethanamine;1-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrophenyl]propan-1-one;bis(N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethylpiperazin-2-yl)-N-[(2-nitro-4-propanoylphenyl)methyl]acetamide);1-[4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-nitrophenyl]propan-1-one;ethane;2-(2-hydroperoxyethyl)-1,4-dimethylpiperazine;bis(methylidenevanadium) is C=[V].C=[V].CC.CCC(=O)c1ccc(CN(C)Cc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.CCC(=O)c1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CC2CN(C)CCN2C)c([N+](=O)[O-])c1.CCC(=O)c1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CC2CN(C)CCN2C)c([N+](=O)[O-])c1.CCC(=O)c1ccc(CNCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.CN(Cc1ccc2c(c1)OCO2)Cc1ccc(COO)cc1[N+](=O)[O-].CN1CCN(C)C(CCOO)C1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[4-(hydroperoxymethyl)-2-nitrophenyl]methyl]-N-methylmethanamine;1-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrophenyl]propan-1-one;bis(N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethylpiperazin-2-yl)-N-[(2-nitro-4-propanoylphenyl)methyl]acetamide);1-[4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-nitrophenyl]propan-1-one;ethane;2-(2-hydroperoxyethyl)-1,4-dimethylpiperazine;bis(methylidenevanadium)?

The InChIKey is KCEIAWRIQACTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H32N4O6.C19H20N2O5.C18H18N2O5.C17H18N2O6.C8H18N2O2.C2H6.2CH2.2V/c2*1-4-23(31)19-6-7-20(22(12-19)30(33)34)15-29(14-18-5-8-24-25(11-18)36-17-35-24)26(32)13-21-16-27(2)9-10-28(21)3;1-3-17(22)14-5-6-15(16(9-14)21(23)24)11-20(2)10-13-4-7-18-19(8-13)26-12-25-18;1-2-16(21)13-4-5-14(15(8-13)20(22)23)10-19-9-12-3-6-17-18(7-12)25-11-24-17;1-18(8-12-3-5-16-17(7-12)24-11-23-16)9-14-4-2-13(10-25-22)6-15(14)19(20)21;1-9-4-5-10(2)8(7-9)3-6-12-11;1-2;;;;/h2*5-8,11-12,21H,4,9-10,13-17H2,1-3H3;4-9H,3,10-12H2,1-2H3;3-8,19H,2,9-11H2,1H3;2-7,22H,8-11H2,1H3;8,11H,3-7H2,1-2H3;1-2H3;2*1H2;;.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[4-(hydroperoxymethyl)-2-nitrophenyl]methyl]-N-methylmethanamine;1-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrophenyl]propan-1-one;bis(N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethylpiperazin-2-yl)-N-[(2-nitro-4-propanoylphenyl)methyl]acetamide);1-[4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-nitrophenyl]propan-1-one;ethane;2-(2-hydroperoxyethyl)-1,4-dimethylpiperazine;bis(methylidenevanadium)?

1-(1,3-benzodioxol-5-yl)-N-[[4-(hydroperoxymethyl)-2-nitrophenyl]methyl]-N-methylmethanamine;1-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrophenyl]propan-1-one;bis(N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethylpiperazin-2-yl)-N-[(2-nitro-4-propanoylphenyl)methyl]acetamide);1-[4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-nitrophenyl]propan-1-one;ethane;2-(2-hydroperoxyethyl)-1,4-dimethylpiperazine;bis(methylidenevanadium) has a molecular weight of 2372.45 g/mol, XLogP of 16.93, 42 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[[4-(hydroperoxymethyl)-2-nitrophenyl]methyl]-N-methylmethanamine;1-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrophenyl]propan-1-one;bis(N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethylpiperazin-2-yl)-N-[(2-nitro-4-propanoylphenyl)methyl]acetamide);1-[4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-nitrophenyl]propan-1-one;ethane;2-(2-hydroperoxyethyl)-1,4-dimethylpiperazine;bis(methylidenevanadium) is sourced from PubChem (CID 158453564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).