sodium;4-(3-amino-4-nitrophenoxy)butanenitrile;3-(3-amino-4-nitrophenoxy)propan-1-ol;3-(3-amino-4-nitrophenoxy)propyl methanesulfonate;4-(3,4-diaminophenoxy)butanenitrile;4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanenitrile;4-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]benzaldehyde;cyanide

C89H102N19NaO18S — CID 160577055

About sodium;4-(3-amino-4-nitrophenoxy)butanenitrile;3-(3-amino-4-nitrophenoxy)propan-1-ol;3-(3-amino-4-nitrophenoxy)propyl methanesulfonate;4-(3,4-diaminophenoxy)butanenitrile;4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanenitrile;4-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]benzaldehyde;cyanide

sodium;4-(3-amino-4-nitrophenoxy)butanenitrile;3-(3-amino-4-nitrophenoxy)propan-1-ol;3-(3-amino-4-nitrophenoxy)propyl methanesulfonate;4-(3,4-diaminophenoxy)butanenitrile;4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanenitrile;4-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]benzaldehyde;cyanide (PubChem CID 160577055) has the molecular formula C89H102N19NaO18S and a molecular weight of 1780.97 g/mol. Its IUPAC name is sodium;4-(3-amino-4-nitrophenoxy)butanenitrile;3-(3-amino-4-nitrophenoxy)propan-1-ol;3-(3-amino-4-nitrophenoxy)propyl methanesulfonate;4-(3,4-diaminophenoxy)butanenitrile;4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanenitrile;4-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]benzaldehyde;cyanide.

Molecular Properties

• Compound Name: sodium;4-(3-amino-4-nitrophenoxy)butanenitrile;3-(3-amino-4-nitrophenoxy)propan-1-ol;3-(3-amino-4-nitrophenoxy)propyl methanesulfonate;4-(3,4-diaminophenoxy)butanenitrile;4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanenitrile;4-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]benzaldehyde;cyanide
• PubChem CID: 160577055
• Molecular Formula: C89H102N19NaO18S
• Molecular Weight: 1780.97 g/mol
• Exact Mass: 1779.73
• IUPAC Name: sodium;4-(3-amino-4-nitrophenoxy)butanenitrile;3-(3-amino-4-nitrophenoxy)propan-1-ol;3-(3-amino-4-nitrophenoxy)propyl methanesulfonate;4-(3,4-diaminophenoxy)butanenitrile;4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanenitrile;4-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]benzaldehyde;cyanide
• SMILES: CN(C)CCCOc1ccc2c(c1)CC(c1ccc(C=O)cc1)=N2.CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCC#N)cc5[nH]4)cc3)[nH]c2c1.CS(=O)(=O)OCCCOc1ccc([N+](=O)[O-])c(N)c1.N#CCCCOc1ccc(N)c(N)c1.N#CCCCOc1ccc([N+](=O)[O-])c(N)c1.Nc1cc(OCCCO)ccc1[N+](=O)[O-].[C-]#N.[Na+]
• InChI: InChI=1S/C29H30N6O2.C20H22N2O2.C10H11N3O3.C10H13N3O.C10H14N2O6S.C9H12N2O4.CN.Na/c1-35(2)15-5-17-37-23-11-13-25-27(19-23)34-29(32-25)21-8-6-20(7-9-21)28-31-24-12-10-22(18-26(24)33-28)36-16-4-3-14-30;1-22(2)10-3-11-24-18-8-9-19-17(12-18)13-20(21-19)16-6-4-15(14-23)5-7-16;11-5-1-2-6-16-8-3-4-10(13(14)15)9(12)7-8;11-5-1-2-6-14-8-3-4-9(12)10(13)7-8;1-19(15,16)18-6-2-5-17-8-3-4-10(12(13)14)9(11)7-8;10-8-6-7(15-5-1-4-12)2-3-9(8)11(13)14;1-2;/h6-13,18-19H,3-5,15-17H2,1-2H3,(H,31,33)(H,32,34);4-9,12,14H,3,10-11,13H2,1-2H3;3-4,7H,1-2,6,12H2;3-4,7H,1-2,6,12-13H2;3-4,7H,2,5-6,11H2,1H3;2-3,6,12H,1,4-5,10H2;;/q;;;;;;-1;+1
• InChIKey: IQMWBUOTWSNLJM-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 576.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 39
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1780.97
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;4-(3-amino-4-nitrophenoxy)butanenitrile;3-(3-amino-4-nitrophenoxy)propan-1-ol;3-(3-amino-4-nitrophenoxy)propyl methanesulfonate;4-(3,4-diaminophenoxy)butanenitrile;4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanenitrile;4-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]benzaldehyde;cyanide?

The IUPAC name of sodium;4-(3-amino-4-nitrophenoxy)butanenitrile;3-(3-amino-4-nitrophenoxy)propan-1-ol;3-(3-amino-4-nitrophenoxy)propyl methanesulfonate;4-(3,4-diaminophenoxy)butanenitrile;4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanenitrile;4-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]benzaldehyde;cyanide (CID 160577055) is sodium;4-(3-amino-4-nitrophenoxy)butanenitrile;3-(3-amino-4-nitrophenoxy)propan-1-ol;3-(3-amino-4-nitrophenoxy)propyl methanesulfonate;4-(3,4-diaminophenoxy)butanenitrile;4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanenitrile;4-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]benzaldehyde;cyanide.

What is the SMILES notation for sodium;4-(3-amino-4-nitrophenoxy)butanenitrile;3-(3-amino-4-nitrophenoxy)propan-1-ol;3-(3-amino-4-nitrophenoxy)propyl methanesulfonate;4-(3,4-diaminophenoxy)butanenitrile;4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanenitrile;4-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]benzaldehyde;cyanide?

The canonical SMILES for sodium;4-(3-amino-4-nitrophenoxy)butanenitrile;3-(3-amino-4-nitrophenoxy)propan-1-ol;3-(3-amino-4-nitrophenoxy)propyl methanesulfonate;4-(3,4-diaminophenoxy)butanenitrile;4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanenitrile;4-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]benzaldehyde;cyanide is CN(C)CCCOc1ccc2c(c1)CC(c1ccc(C=O)cc1)=N2.CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCC#N)cc5[nH]4)cc3)[nH]c2c1.CS(=O)(=O)OCCCOc1ccc([N+](=O)[O-])c(N)c1.N#CCCCOc1ccc(N)c(N)c1.N#CCCCOc1ccc([N+](=O)[O-])c(N)c1.Nc1cc(OCCCO)ccc1[N+](=O)[O-].[C-]#N.[Na+].

What is the InChIKey of sodium;4-(3-amino-4-nitrophenoxy)butanenitrile;3-(3-amino-4-nitrophenoxy)propan-1-ol;3-(3-amino-4-nitrophenoxy)propyl methanesulfonate;4-(3,4-diaminophenoxy)butanenitrile;4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanenitrile;4-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]benzaldehyde;cyanide?

The InChIKey is IQMWBUOTWSNLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2.C20H22N2O2.C10H11N3O3.C10H13N3O.C10H14N2O6S.C9H12N2O4.CN.Na/c1-35(2)15-5-17-37-23-11-13-25-27(19-23)34-29(32-25)21-8-6-20(7-9-21)28-31-24-12-10-22(18-26(24)33-28)36-16-4-3-14-30;1-22(2)10-3-11-24-18-8-9-19-17(12-18)13-20(21-19)16-6-4-15(14-23)5-7-16;11-5-1-2-6-16-8-3-4-10(13(14)15)9(12)7-8;11-5-1-2-6-14-8-3-4-9(12)10(13)7-8;1-19(15,16)18-6-2-5-17-8-3-4-10(12(13)14)9(11)7-8;10-8-6-7(15-5-1-4-12)2-3-9(8)11(13)14;1-2;/h6-13,18-19H,3-5,15-17H2,1-2H3,(H,31,33)(H,32,34);4-9,12,14H,3,10-11,13H2,1-2H3;3-4,7H,1-2,6,12H2;3-4,7H,1-2,6,12-13H2;3-4,7H,2,5-6,11H2,1H3;2-3,6,12H,1,4-5,10H2;;/q;;;;;;-1;+1.

What are the key properties of sodium;4-(3-amino-4-nitrophenoxy)butanenitrile;3-(3-amino-4-nitrophenoxy)propan-1-ol;3-(3-amino-4-nitrophenoxy)propyl methanesulfonate;4-(3,4-diaminophenoxy)butanenitrile;4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanenitrile;4-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]benzaldehyde;cyanide?

sodium;4-(3-amino-4-nitrophenoxy)butanenitrile;3-(3-amino-4-nitrophenoxy)propan-1-ol;3-(3-amino-4-nitrophenoxy)propyl methanesulfonate;4-(3,4-diaminophenoxy)butanenitrile;4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanenitrile;4-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]benzaldehyde;cyanide has a molecular weight of 1780.97 g/mol, XLogP of 11.65, 39 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-(3-amino-4-nitrophenoxy)butanenitrile;3-(3-amino-4-nitrophenoxy)propan-1-ol;3-(3-amino-4-nitrophenoxy)propyl methanesulfonate;4-(3,4-diaminophenoxy)butanenitrile;4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanenitrile;4-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]benzaldehyde;cyanide is sourced from PubChem (CID 160577055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).