sodium;benzene-1,4-dicarbonyl chloride;1-N,4-N-bis[2-amino-4-[3-(dimethylamino)propoxy]-3,5-difluorophenyl]benzene-1,4-dicarboxamide;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-3,5-difluorobenzene-1,2-diamine;3-[[2-[4-[5-[3-(dimethylamino)propoxy]-4,6-difluoro-1H-benzimidazol-2-yl]phenyl]-4,6-difluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;3-[3-(dimethylamino)propoxy]-2,4-difluoro-6-nitroaniline;hydride;2,3,4-trifluoro-6-nitroaniline

C101H121Cl2F15N21NaO15 — CID 160574078

About sodium;benzene-1,4-dicarbonyl chloride;1-N,4-N-bis[2-amino-4-[3-(dimethylamino)propoxy]-3,5-difluorophenyl]benzene-1,4-dicarboxamide;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-3,5-difluorobenzene-1,2-diamine;3-[[2-[4-[5-[3-(dimethylamino)propoxy]-4,6-difluoro-1H-benzimidazol-2-yl]phenyl]-4,6-difluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;3-[3-(dimethylamino)propoxy]-2,4-difluoro-6-nitroaniline;hydride;2,3,4-trifluoro-6-nitroaniline

sodium;benzene-1,4-dicarbonyl chloride;1-N,4-N-bis[2-amino-4-[3-(dimethylamino)propoxy]-3,5-difluorophenyl]benzene-1,4-dicarboxamide;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-3,5-difluorobenzene-1,2-diamine;3-[[2-[4-[5-[3-(dimethylamino)propoxy]-4,6-difluoro-1H-benzimidazol-2-yl]phenyl]-4,6-difluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;3-[3-(dimethylamino)propoxy]-2,4-difluoro-6-nitroaniline;hydride;2,3,4-trifluoro-6-nitroaniline (PubChem CID 160574078) has the molecular formula C101H121Cl2F15N21NaO15 and a molecular weight of 2248.08 g/mol. Its IUPAC name is sodium;benzene-1,4-dicarbonyl chloride;1-N,4-N-bis[2-amino-4-[3-(dimethylamino)propoxy]-3,5-difluorophenyl]benzene-1,4-dicarboxamide;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-3,5-difluorobenzene-1,2-diamine;3-[[2-[4-[5-[3-(dimethylamino)propoxy]-4,6-difluoro-1H-benzimidazol-2-yl]phenyl]-4,6-difluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;3-[3-(dimethylamino)propoxy]-2,4-difluoro-6-nitroaniline;hydride;2,3,4-trifluoro-6-nitroaniline.

Molecular Properties

• Compound Name: sodium;benzene-1,4-dicarbonyl chloride;1-N,4-N-bis[2-amino-4-[3-(dimethylamino)propoxy]-3,5-difluorophenyl]benzene-1,4-dicarboxamide;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-3,5-difluorobenzene-1,2-diamine;3-[[2-[4-[5-[3-(dimethylamino)propoxy]-4,6-difluoro-1H-benzimidazol-2-yl]phenyl]-4,6-difluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;3-[3-(dimethylamino)propoxy]-2,4-difluoro-6-nitroaniline;hydride;2,3,4-trifluoro-6-nitroaniline
• PubChem CID: 160574078
• Molecular Formula: C101H121Cl2F15N21NaO15
• Molecular Weight: 2248.08 g/mol
• Exact Mass: 2245.84
• IUPAC Name: sodium;benzene-1,4-dicarbonyl chloride;1-N,4-N-bis[2-amino-4-[3-(dimethylamino)propoxy]-3,5-difluorophenyl]benzene-1,4-dicarboxamide;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-3,5-difluorobenzene-1,2-diamine;3-[[2-[4-[5-[3-(dimethylamino)propoxy]-4,6-difluoro-1H-benzimidazol-2-yl]phenyl]-4,6-difluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;3-[3-(dimethylamino)propoxy]-2,4-difluoro-6-nitroaniline;hydride;2,3,4-trifluoro-6-nitroaniline
• SMILES: CN(C)CCCO.CN(C)CCCOc1c(F)cc(N)c(N)c1F.CN(C)CCCOc1c(F)cc(NC(=O)c2ccc(C(=O)Nc3cc(F)c(OCCCN(C)C)c(F)c3N)cc2)c(N)c1F.CN(C)CCCOc1c(F)cc([N+](=O)[O-])c(N)c1F.CN(C)CCCOc1c(F)cc2[nH]c(-c3ccc(-c4nc5c(F)c(OCCCN(C)C)c(F)cc5[nH]4)cc3)nc2c1F.Nc1c([N+](=O)[O-])cc(F)c(F)c1F.O=C(Cl)c1ccc(C(=O)Cl)cc1.[H-].[Na+]
• InChI: InChI=1S/C30H36F4N6O4.C30H32F4N6O2.C11H15F2N3O3.C11H17F2N3O.C8H4Cl2O2.C6H3F3N2O2.C5H13NO.Na.H/c1-39(2)11-5-13-43-27-19(31)15-21(25(35)23(27)33)37-29(41)17-7-9-18(10-8-17)30(42)38-22-16-20(32)28(24(34)26(22)36)44-14-6-12-40(3)4;1-39(2)11-5-13-41-27-19(31)15-21-25(23(27)33)37-29(35-21)17-7-9-18(10-8-17)30-36-22-16-20(32)28(24(34)26(22)38-30)42-14-6-12-40(3)4;1-15(2)4-3-5-19-11-7(12)6-8(16(17)18)10(14)9(11)13;1-16(2)4-3-5-17-11-7(12)6-8(14)10(15)9(11)13;9-7(11)5-1-2-6(4-3-5)8(10)12;7-2-1-3(11(12)13)6(10)5(9)4(2)8;1-6(2)4-3-5-7;;/h7-10,15-16H,5-6,11-14,35-36H2,1-4H3,(H,37,41)(H,38,42);7-10,15-16H,5-6,11-14H2,1-4H3,(H,35,37)(H,36,38);6H,3-5,14H2,1-2H3;6H,3-5,14-15H2,1-2H3;1-4H;1H,10H2;7H,3-5H2,1-2H3;;/q;;;;;;;+1;-1
• InChIKey: XTXONVGDJRHNKQ-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 490.39 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 43
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2248.08
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;benzene-1,4-dicarbonyl chloride;1-N,4-N-bis[2-amino-4-[3-(dimethylamino)propoxy]-3,5-difluorophenyl]benzene-1,4-dicarboxamide;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-3,5-difluorobenzene-1,2-diamine;3-[[2-[4-[5-[3-(dimethylamino)propoxy]-4,6-difluoro-1H-benzimidazol-2-yl]phenyl]-4,6-difluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;3-[3-(dimethylamino)propoxy]-2,4-difluoro-6-nitroaniline;hydride;2,3,4-trifluoro-6-nitroaniline?

The IUPAC name of sodium;benzene-1,4-dicarbonyl chloride;1-N,4-N-bis[2-amino-4-[3-(dimethylamino)propoxy]-3,5-difluorophenyl]benzene-1,4-dicarboxamide;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-3,5-difluorobenzene-1,2-diamine;3-[[2-[4-[5-[3-(dimethylamino)propoxy]-4,6-difluoro-1H-benzimidazol-2-yl]phenyl]-4,6-difluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;3-[3-(dimethylamino)propoxy]-2,4-difluoro-6-nitroaniline;hydride;2,3,4-trifluoro-6-nitroaniline (CID 160574078) is sodium;benzene-1,4-dicarbonyl chloride;1-N,4-N-bis[2-amino-4-[3-(dimethylamino)propoxy]-3,5-difluorophenyl]benzene-1,4-dicarboxamide;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-3,5-difluorobenzene-1,2-diamine;3-[[2-[4-[5-[3-(dimethylamino)propoxy]-4,6-difluoro-1H-benzimidazol-2-yl]phenyl]-4,6-difluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;3-[3-(dimethylamino)propoxy]-2,4-difluoro-6-nitroaniline;hydride;2,3,4-trifluoro-6-nitroaniline.

What is the SMILES notation for sodium;benzene-1,4-dicarbonyl chloride;1-N,4-N-bis[2-amino-4-[3-(dimethylamino)propoxy]-3,5-difluorophenyl]benzene-1,4-dicarboxamide;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-3,5-difluorobenzene-1,2-diamine;3-[[2-[4-[5-[3-(dimethylamino)propoxy]-4,6-difluoro-1H-benzimidazol-2-yl]phenyl]-4,6-difluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;3-[3-(dimethylamino)propoxy]-2,4-difluoro-6-nitroaniline;hydride;2,3,4-trifluoro-6-nitroaniline?

The canonical SMILES for sodium;benzene-1,4-dicarbonyl chloride;1-N,4-N-bis[2-amino-4-[3-(dimethylamino)propoxy]-3,5-difluorophenyl]benzene-1,4-dicarboxamide;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-3,5-difluorobenzene-1,2-diamine;3-[[2-[4-[5-[3-(dimethylamino)propoxy]-4,6-difluoro-1H-benzimidazol-2-yl]phenyl]-4,6-difluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;3-[3-(dimethylamino)propoxy]-2,4-difluoro-6-nitroaniline;hydride;2,3,4-trifluoro-6-nitroaniline is CN(C)CCCO.CN(C)CCCOc1c(F)cc(N)c(N)c1F.CN(C)CCCOc1c(F)cc(NC(=O)c2ccc(C(=O)Nc3cc(F)c(OCCCN(C)C)c(F)c3N)cc2)c(N)c1F.CN(C)CCCOc1c(F)cc([N+](=O)[O-])c(N)c1F.CN(C)CCCOc1c(F)cc2[nH]c(-c3ccc(-c4nc5c(F)c(OCCCN(C)C)c(F)cc5[nH]4)cc3)nc2c1F.Nc1c([N+](=O)[O-])cc(F)c(F)c1F.O=C(Cl)c1ccc(C(=O)Cl)cc1.[H-].[Na+].

What is the InChIKey of sodium;benzene-1,4-dicarbonyl chloride;1-N,4-N-bis[2-amino-4-[3-(dimethylamino)propoxy]-3,5-difluorophenyl]benzene-1,4-dicarboxamide;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-3,5-difluorobenzene-1,2-diamine;3-[[2-[4-[5-[3-(dimethylamino)propoxy]-4,6-difluoro-1H-benzimidazol-2-yl]phenyl]-4,6-difluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;3-[3-(dimethylamino)propoxy]-2,4-difluoro-6-nitroaniline;hydride;2,3,4-trifluoro-6-nitroaniline?

The InChIKey is XTXONVGDJRHNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4N6O4.C30H32F4N6O2.C11H15F2N3O3.C11H17F2N3O.C8H4Cl2O2.C6H3F3N2O2.C5H13NO.Na.H/c1-39(2)11-5-13-43-27-19(31)15-21(25(35)23(27)33)37-29(41)17-7-9-18(10-8-17)30(42)38-22-16-20(32)28(24(34)26(22)36)44-14-6-12-40(3)4;1-39(2)11-5-13-41-27-19(31)15-21-25(23(27)33)37-29(35-21)17-7-9-18(10-8-17)30-36-22-16-20(32)28(24(34)26(22)38-30)42-14-6-12-40(3)4;1-15(2)4-3-5-19-11-7(12)6-8(16(17)18)10(14)9(11)13;1-16(2)4-3-5-17-11-7(12)6-8(14)10(15)9(11)13;9-7(11)5-1-2-6(4-3-5)8(10)12;7-2-1-3(11(12)13)6(10)5(9)4(2)8;1-6(2)4-3-5-7;;/h7-10,15-16H,5-6,11-14,35-36H2,1-4H3,(H,37,41)(H,38,42);7-10,15-16H,5-6,11-14H2,1-4H3,(H,35,37)(H,36,38);6H,3-5,14H2,1-2H3;6H,3-5,14-15H2,1-2H3;1-4H;1H,10H2;7H,3-5H2,1-2H3;;/q;;;;;;;+1;-1.

What are the key properties of sodium;benzene-1,4-dicarbonyl chloride;1-N,4-N-bis[2-amino-4-[3-(dimethylamino)propoxy]-3,5-difluorophenyl]benzene-1,4-dicarboxamide;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-3,5-difluorobenzene-1,2-diamine;3-[[2-[4-[5-[3-(dimethylamino)propoxy]-4,6-difluoro-1H-benzimidazol-2-yl]phenyl]-4,6-difluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;3-[3-(dimethylamino)propoxy]-2,4-difluoro-6-nitroaniline;hydride;2,3,4-trifluoro-6-nitroaniline?

sodium;benzene-1,4-dicarbonyl chloride;1-N,4-N-bis[2-amino-4-[3-(dimethylamino)propoxy]-3,5-difluorophenyl]benzene-1,4-dicarboxamide;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-3,5-difluorobenzene-1,2-diamine;3-[[2-[4-[5-[3-(dimethylamino)propoxy]-4,6-difluoro-1H-benzimidazol-2-yl]phenyl]-4,6-difluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;3-[3-(dimethylamino)propoxy]-2,4-difluoro-6-nitroaniline;hydride;2,3,4-trifluoro-6-nitroaniline has a molecular weight of 2248.08 g/mol, XLogP of 14.89, 43 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;benzene-1,4-dicarbonyl chloride;1-N,4-N-bis[2-amino-4-[3-(dimethylamino)propoxy]-3,5-difluorophenyl]benzene-1,4-dicarboxamide;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-3,5-difluorobenzene-1,2-diamine;3-[[2-[4-[5-[3-(dimethylamino)propoxy]-4,6-difluoro-1H-benzimidazol-2-yl]phenyl]-4,6-difluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;3-[3-(dimethylamino)propoxy]-2,4-difluoro-6-nitroaniline;hydride;2,3,4-trifluoro-6-nitroaniline is sourced from PubChem (CID 160574078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).