disodium;4,5-difluoro-2-nitroaniline;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-5-fluorobenzene-1,2-diamine;bis(3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine);5-[3-(dimethylamino)propoxy]-4-fluoro-2-nitroaniline;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;sulfur trioxide;terephthalaldehyde

C107H135F8N21Na2O23S — CID 157444025

About disodium;4,5-difluoro-2-nitroaniline;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-5-fluorobenzene-1,2-diamine;bis(3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine);5-[3-(dimethylamino)propoxy]-4-fluoro-2-nitroaniline;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;sulfur trioxide;terephthalaldehyde

disodium;4,5-difluoro-2-nitroaniline;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-5-fluorobenzene-1,2-diamine;bis(3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine);5-[3-(dimethylamino)propoxy]-4-fluoro-2-nitroaniline;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;sulfur trioxide;terephthalaldehyde (PubChem CID 157444025) has the molecular formula C107H135F8N21Na2O23S and a molecular weight of 2313.41 g/mol. Its IUPAC name is disodium;4,5-difluoro-2-nitroaniline;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-5-fluorobenzene-1,2-diamine;bis(3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine);5-[3-(dimethylamino)propoxy]-4-fluoro-2-nitroaniline;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;sulfur trioxide;terephthalaldehyde.

Molecular Properties

• Compound Name: disodium;4,5-difluoro-2-nitroaniline;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-5-fluorobenzene-1,2-diamine;bis(3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine);5-[3-(dimethylamino)propoxy]-4-fluoro-2-nitroaniline;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;sulfur trioxide;terephthalaldehyde
• PubChem CID: 157444025
• Molecular Formula: C107H135F8N21Na2O23S
• Molecular Weight: 2313.41 g/mol
• Exact Mass: 2311.94
• IUPAC Name: disodium;4,5-difluoro-2-nitroaniline;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-5-fluorobenzene-1,2-diamine;bis(3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine);5-[3-(dimethylamino)propoxy]-4-fluoro-2-nitroaniline;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;sulfur trioxide;terephthalaldehyde
• SMILES: CN(C)CCCO.CN(C)CCCOc1cc(N)c(N)cc1F.CN(C)CCCOc1cc(N)c([N+](=O)[O-])cc1F.CN(C)CCCOc1cc2nc(-c3ccc(-c4nc5cc(OCCCN(C)C)c(F)cc5[nH]4)cc3)[nH]c2cc1F.CN(C)CCCOc1cc2nc(-c3ccc(-c4nc5cc(OCCCN(C)C)c(F)cc5[nH]4)cc3)[nH]c2cc1F.Nc1cc(F)c(F)cc1[N+](=O)[O-].O=C(O)CC(O)(CC(=O)O)C(=O)O.O=Cc1ccc(C=O)cc1.O=S(=O)=O.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/2C30H34F2N6O2.C11H16FN3O3.C11H18FN3O.C8H6O2.C6H4F2N2O2.C6H8O7.C5H13NO.2Na.O3S.2H/c2*1-37(2)11-5-13-39-27-17-25-23(15-21(27)31)33-29(35-25)19-7-9-20(10-8-19)30-34-24-16-22(32)28(18-26(24)36-30)40-14-6-12-38(3)4;1-14(2)4-3-5-18-11-7-9(13)10(15(16)17)6-8(11)12;1-15(2)4-3-5-16-11-7-10(14)9(13)6-8(11)12;9-5-7-1-2-8(6-10)4-3-7;7-3-1-5(9)6(10(11)12)2-4(3)8;7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2)4-3-5-7;;;1-4(2)3;;/h2*7-10,15-18H,5-6,11-14H2,1-4H3,(H,33,35)(H,34,36);6-7H,3-5,13H2,1-2H3;6-7H,3-5,13-14H2,1-2H3;1-6H;1-2H,9H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,3-5H2,1-2H3;;;;;/q;;;;;;;;2*+1;;2*-1
• InChIKey: GKWGTAHFQCCGON-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 620.85 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 35
• Rotatable Bonds: 46
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2313.41
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	35

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;4,5-difluoro-2-nitroaniline;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-5-fluorobenzene-1,2-diamine;bis(3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine);5-[3-(dimethylamino)propoxy]-4-fluoro-2-nitroaniline;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;sulfur trioxide;terephthalaldehyde?

The IUPAC name of disodium;4,5-difluoro-2-nitroaniline;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-5-fluorobenzene-1,2-diamine;bis(3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine);5-[3-(dimethylamino)propoxy]-4-fluoro-2-nitroaniline;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;sulfur trioxide;terephthalaldehyde (CID 157444025) is disodium;4,5-difluoro-2-nitroaniline;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-5-fluorobenzene-1,2-diamine;bis(3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine);5-[3-(dimethylamino)propoxy]-4-fluoro-2-nitroaniline;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;sulfur trioxide;terephthalaldehyde.

What is the SMILES notation for disodium;4,5-difluoro-2-nitroaniline;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-5-fluorobenzene-1,2-diamine;bis(3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine);5-[3-(dimethylamino)propoxy]-4-fluoro-2-nitroaniline;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;sulfur trioxide;terephthalaldehyde?

The canonical SMILES for disodium;4,5-difluoro-2-nitroaniline;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-5-fluorobenzene-1,2-diamine;bis(3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine);5-[3-(dimethylamino)propoxy]-4-fluoro-2-nitroaniline;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;sulfur trioxide;terephthalaldehyde is CN(C)CCCO.CN(C)CCCOc1cc(N)c(N)cc1F.CN(C)CCCOc1cc(N)c([N+](=O)[O-])cc1F.CN(C)CCCOc1cc2nc(-c3ccc(-c4nc5cc(OCCCN(C)C)c(F)cc5[nH]4)cc3)[nH]c2cc1F.CN(C)CCCOc1cc2nc(-c3ccc(-c4nc5cc(OCCCN(C)C)c(F)cc5[nH]4)cc3)[nH]c2cc1F.Nc1cc(F)c(F)cc1[N+](=O)[O-].O=C(O)CC(O)(CC(=O)O)C(=O)O.O=Cc1ccc(C=O)cc1.O=S(=O)=O.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;4,5-difluoro-2-nitroaniline;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-5-fluorobenzene-1,2-diamine;bis(3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine);5-[3-(dimethylamino)propoxy]-4-fluoro-2-nitroaniline;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;sulfur trioxide;terephthalaldehyde?

The InChIKey is GKWGTAHFQCCGON-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H34F2N6O2.C11H16FN3O3.C11H18FN3O.C8H6O2.C6H4F2N2O2.C6H8O7.C5H13NO.2Na.O3S.2H/c2*1-37(2)11-5-13-39-27-17-25-23(15-21(27)31)33-29(35-25)19-7-9-20(10-8-19)30-34-24-16-22(32)28(18-26(24)36-30)40-14-6-12-38(3)4;1-14(2)4-3-5-18-11-7-9(13)10(15(16)17)6-8(11)12;1-15(2)4-3-5-16-11-7-10(14)9(13)6-8(11)12;9-5-7-1-2-8(6-10)4-3-7;7-3-1-5(9)6(10(11)12)2-4(3)8;7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2)4-3-5-7;;;1-4(2)3;;/h2*7-10,15-18H,5-6,11-14H2,1-4H3,(H,33,35)(H,34,36);6-7H,3-5,13H2,1-2H3;6-7H,3-5,13-14H2,1-2H3;1-6H;1-2H,9H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,3-5H2,1-2H3;;;;;/q;;;;;;;;2*+1;;2*-1.

What are the key properties of disodium;4,5-difluoro-2-nitroaniline;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-5-fluorobenzene-1,2-diamine;bis(3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine);5-[3-(dimethylamino)propoxy]-4-fluoro-2-nitroaniline;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;sulfur trioxide;terephthalaldehyde?

disodium;4,5-difluoro-2-nitroaniline;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-5-fluorobenzene-1,2-diamine;bis(3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine);5-[3-(dimethylamino)propoxy]-4-fluoro-2-nitroaniline;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;sulfur trioxide;terephthalaldehyde has a molecular weight of 2313.41 g/mol, XLogP of 9.07, 46 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4,5-difluoro-2-nitroaniline;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-5-fluorobenzene-1,2-diamine;bis(3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine);5-[3-(dimethylamino)propoxy]-4-fluoro-2-nitroaniline;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;sulfur trioxide;terephthalaldehyde is sourced from PubChem (CID 157444025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).