pentasodium;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine;2-[3-(2-formyl-5-methoxyphenoxy)propoxy]-4-methoxybenzaldehyde;hydride;hydroxy-[4-(hydroxymethyl)-2-[3-[5-(hydroxymethyl)-2-[hydroxy(sulfonato)methyl]phenoxy]propoxy]phenyl]methanesulfonate;tris(sulfur trioxide)

C114H138N13Na5O34S5 — CID 158069017

IUPACpentasodium;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine;2-[3-(2-formyl-5-methoxyphenoxy)propoxy]-4-methoxybenzaldehyde;hydride;hydroxy-[4-(hydroxymethyl)-2-[3-[5-(hydroxymethyl)-2-[hydroxy(sulfonato)methyl]phenoxy]propoxy]phenyl]methanesulfonate;tris(sulfur trioxide)
SMILESCN(C)CCCOc1ccc(N)c(N)c1.CN(C)CCCOc1ccc2c(c1)CC(c1ccc(-c3nc4ccc(OCCCN(C)C)cc4[nH]3)c(OCCCOc3cc(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)ccc3C3=Nc4ccc(OCCCN(C)C)cc4C3)c1)=N2.COc1ccc(C=O)c(OCCCOc2cc(OC)ccc2C=O)c1.O=S(=O)([O-])C(O)c1ccc([CH-]O)cc1OCCCOc1cc([CH-]O)ccc1C(O)S(=O)(=O)[O-].O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[H-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C65H78N10O6.C19H22O12S2.C19H20O6.C11H19N3O.5Na.3O3S.H/c1-72(2)26-9-30-76-48-16-22-54-46(36-48)38-58(66-54)44-14-21-53(65-69-57-25-19-51(43-61(57)71-65)79-33-12-29-75(7)8)63(40-44)81-35-13-34-80-62-41-45(64-68-56-24-18-50(42-60(56)70-64)78-32-11-28-74(5)6)15-20-52(62)59-39-47-37-49(17-23-55(47)67-59)77-31-10-27-73(3)4;20-10-12-2-4-14(18(22)32(24,25)26)16(8-12)30-6-1-7-31-17-9-13(11-21)3-5-15(17)19(23)33(27,28)29;1-22-16-6-4-14(12-20)18(10-16)24-8-3-9-25-19-11-17(23-2)7-5-15(19)13-21;1-14(2)6-3-7-15-9-4-5-10(12)11(13)8-9;;;;;;3*1-4(2)3;/h14-25,36-37,40-43H,9-13,26-35,38-39H2,1-8H3,(H,68,70)(H,69,71);2-5,8-11,18-23H,1,6-7H2,(H,24,25,26)(H,27,28,29);4-7,10-13H,3,8-9H2,1-2H3;4-5,8H,3,6-7,12-13H2,1-2H3;;;;;;;;;/q;-2;;;5*+1;;;;-1/p-2
InChIKeyGPGPJVJITBHYFG-UHFFFAOYSA-L
MW2509.70 g/mol
LogP-1.85
Rot. Bonds57

About pentasodium;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine;2-[3-(2-formyl-5-methoxyphenoxy)propoxy]-4-methoxybenzaldehyde;hydride;hydroxy-[4-(hydroxymethyl)-2-[3-[5-(hydroxymethyl)-2-[hydroxy(sulfonato)methyl]phenoxy]propoxy]phenyl]methanesulfonate;tris(sulfur trioxide)

pentasodium;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine;2-[3-(2-formyl-5-methoxyphenoxy)propoxy]-4-methoxybenzaldehyde;hydride;hydroxy-[4-(hydroxymethyl)-2-[3-[5-(hydroxymethyl)-2-[hydroxy(sulfonato)methyl]phenoxy]propoxy]phenyl]methanesulfonate;tris(sulfur trioxide) (PubChem CID 158069017) has the molecular formula C114H138N13Na5O34S5 and a molecular weight of 2509.70 g/mol. Its IUPAC name is pentasodium;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine;2-[3-(2-formyl-5-methoxyphenoxy)propoxy]-4-methoxybenzaldehyde;hydride;hydroxy-[4-(hydroxymethyl)-2-[3-[5-(hydroxymethyl)-2-[hydroxy(sulfonato)methyl]phenoxy]propoxy]phenyl]methanesulfonate;tris(sulfur trioxide).

Molecular Properties

Compound Namepentasodium;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine;2-[3-(2-formyl-5-methoxyphenoxy)propoxy]-4-methoxybenzaldehyde;hydride;hydroxy-[4-(hydroxymethyl)-2-[3-[5-(hydroxymethyl)-2-[hydroxy(sulfonato)methyl]phenoxy]propoxy]phenyl]methanesulfonate;tris(sulfur trioxide)
PubChem CID158069017
Molecular FormulaC114H138N13Na5O34S5
Molecular Weight2509.70 g/mol
Exact Mass2507.76
IUPAC Namepentasodium;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine;2-[3-(2-formyl-5-methoxyphenoxy)propoxy]-4-methoxybenzaldehyde;hydride;hydroxy-[4-(hydroxymethyl)-2-[3-[5-(hydroxymethyl)-2-[hydroxy(sulfonato)methyl]phenoxy]propoxy]phenyl]methanesulfonate;tris(sulfur trioxide)
SMILESCN(C)CCCOc1ccc(N)c(N)c1.CN(C)CCCOc1ccc2c(c1)CC(c1ccc(-c3nc4ccc(OCCCN(C)C)cc4[nH]3)c(OCCCOc3cc(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)ccc3C3=Nc4ccc(OCCCN(C)C)cc4C3)c1)=N2.COc1ccc(C=O)c(OCCCOc2cc(OC)ccc2C=O)c1.O=S(=O)([O-])C(O)c1ccc([CH-]O)cc1OCCCOc1cc([CH-]O)ccc1C(O)S(=O)(=O)[O-].O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[H-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C65H78N10O6.C19H22O12S2.C19H20O6.C11H19N3O.5Na.3O3S.H/c1-72(2)26-9-30-76-48-16-22-54-46(36-48)38-58(66-54)44-14-21-53(65-69-57-25-19-51(43-61(57)71-65)79-33-12-29-75(7)8)63(40-44)81-35-13-34-80-62-41-45(64-68-56-24-18-50(42-60(56)70-64)78-32-11-28-74(5)6)15-20-52(62)59-39-47-37-49(17-23-55(47)67-59)77-31-10-27-73(3)4;20-10-12-2-4-14(18(22)32(24,25)26)16(8-12)30-6-1-7-31-17-9-13(11-21)3-5-15(17)19(23)33(27,28)29;1-22-16-6-4-14(12-20)18(10-16)24-8-3-9-25-19-11-17(23-2)7-5-15(19)13-21;1-14(2)6-3-7-15-9-4-5-10(12)11(13)8-9;;;;;;3*1-4(2)3;/h14-25,36-37,40-43H,9-13,26-35,38-39H2,1-8H3,(H,68,70)(H,69,71);2-5,8-11,18-23H,1,6-7H2,(H,24,25,26)(H,27,28,29);4-7,10-13H,3,8-9H2,1-2H3;4-5,8H,3,6-7,12-13H2,1-2H3;;;;;;;;;/q;-2;;;5*+1;;;;-1/p-2
InChIKeyGPGPJVJITBHYFG-UHFFFAOYSA-L
XLogP-1.85
TPSA653.40 Ų
H-Bond Donors8
H-Bond Acceptors45
Rotatable Bonds57
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002509.70
LogP ≤ 5-1.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1045

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze pentasodium;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine;2-[3-(2-formyl-5-methoxyphenoxy)propoxy]-4-methoxybenzaldehyde;hydride;hydroxy-[4-(hydroxymethyl)-2-[3-[5-(hydroxymethyl)-2-[hydroxy(sulfonato)methyl]phenoxy]propoxy]phenyl]methanesulfonate;tris(sulfur trioxide) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentasodium;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine;2-[3-(2-formyl-5-methoxyphenoxy)propoxy]-4-methoxybenzaldehyde;hydride;hydroxy-[4-(hydroxymethyl)-2-[3-[5-(hydroxymethyl)-2-[hydroxy(sulfonato)methyl]phenoxy]propoxy]phenyl]methanesulfonate;tris(sulfur trioxide)?
The IUPAC name of pentasodium;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine;2-[3-(2-formyl-5-methoxyphenoxy)propoxy]-4-methoxybenzaldehyde;hydride;hydroxy-[4-(hydroxymethyl)-2-[3-[5-(hydroxymethyl)-2-[hydroxy(sulfonato)methyl]phenoxy]propoxy]phenyl]methanesulfonate;tris(sulfur trioxide) (CID 158069017) is pentasodium;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine;2-[3-(2-formyl-5-methoxyphenoxy)propoxy]-4-methoxybenzaldehyde;hydride;hydroxy-[4-(hydroxymethyl)-2-[3-[5-(hydroxymethyl)-2-[hydroxy(sulfonato)methyl]phenoxy]propoxy]phenyl]methanesulfonate;tris(sulfur trioxide).
What is the SMILES notation for pentasodium;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine;2-[3-(2-formyl-5-methoxyphenoxy)propoxy]-4-methoxybenzaldehyde;hydride;hydroxy-[4-(hydroxymethyl)-2-[3-[5-(hydroxymethyl)-2-[hydroxy(sulfonato)methyl]phenoxy]propoxy]phenyl]methanesulfonate;tris(sulfur trioxide)?
The canonical SMILES for pentasodium;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine;2-[3-(2-formyl-5-methoxyphenoxy)propoxy]-4-methoxybenzaldehyde;hydride;hydroxy-[4-(hydroxymethyl)-2-[3-[5-(hydroxymethyl)-2-[hydroxy(sulfonato)methyl]phenoxy]propoxy]phenyl]methanesulfonate;tris(sulfur trioxide) is CN(C)CCCOc1ccc(N)c(N)c1.CN(C)CCCOc1ccc2c(c1)CC(c1ccc(-c3nc4ccc(OCCCN(C)C)cc4[nH]3)c(OCCCOc3cc(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)ccc3C3=Nc4ccc(OCCCN(C)C)cc4C3)c1)=N2.COc1ccc(C=O)c(OCCCOc2cc(OC)ccc2C=O)c1.O=S(=O)([O-])C(O)c1ccc([CH-]O)cc1OCCCOc1cc([CH-]O)ccc1C(O)S(=O)(=O)[O-].O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[H-].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine;2-[3-(2-formyl-5-methoxyphenoxy)propoxy]-4-methoxybenzaldehyde;hydride;hydroxy-[4-(hydroxymethyl)-2-[3-[5-(hydroxymethyl)-2-[hydroxy(sulfonato)methyl]phenoxy]propoxy]phenyl]methanesulfonate;tris(sulfur trioxide)?
The InChIKey is GPGPJVJITBHYFG-UHFFFAOYSA-L. The full InChI is InChI=1S/C65H78N10O6.C19H22O12S2.C19H20O6.C11H19N3O.5Na.3O3S.H/c1-72(2)26-9-30-76-48-16-22-54-46(36-48)38-58(66-54)44-14-21-53(65-69-57-25-19-51(43-61(57)71-65)79-33-12-29-75(7)8)63(40-44)81-35-13-34-80-62-41-45(64-68-56-24-18-50(42-60(56)70-64)78-32-11-28-74(5)6)15-20-52(62)59-39-47-37-49(17-23-55(47)67-59)77-31-10-27-73(3)4;20-10-12-2-4-14(18(22)32(24,25)26)16(8-12)30-6-1-7-31-17-9-13(11-21)3-5-15(17)19(23)33(27,28)29;1-22-16-6-4-14(12-20)18(10-16)24-8-3-9-25-19-11-17(23-2)7-5-15(19)13-21;1-14(2)6-3-7-15-9-4-5-10(12)11(13)8-9;;;;;;3*1-4(2)3;/h14-25,36-37,40-43H,9-13,26-35,38-39H2,1-8H3,(H,68,70)(H,69,71);2-5,8-11,18-23H,1,6-7H2,(H,24,25,26)(H,27,28,29);4-7,10-13H,3,8-9H2,1-2H3;4-5,8H,3,6-7,12-13H2,1-2H3;;;;;;;;;/q;-2;;;5*+1;;;;-1/p-2.
What are the key properties of pentasodium;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine;2-[3-(2-formyl-5-methoxyphenoxy)propoxy]-4-methoxybenzaldehyde;hydride;hydroxy-[4-(hydroxymethyl)-2-[3-[5-(hydroxymethyl)-2-[hydroxy(sulfonato)methyl]phenoxy]propoxy]phenyl]methanesulfonate;tris(sulfur trioxide)?
pentasodium;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine;2-[3-(2-formyl-5-methoxyphenoxy)propoxy]-4-methoxybenzaldehyde;hydride;hydroxy-[4-(hydroxymethyl)-2-[3-[5-(hydroxymethyl)-2-[hydroxy(sulfonato)methyl]phenoxy]propoxy]phenyl]methanesulfonate;tris(sulfur trioxide) has a molecular weight of 2509.70 g/mol, XLogP of -1.85, 57 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine;2-[3-(2-formyl-5-methoxyphenoxy)propoxy]-4-methoxybenzaldehyde;hydride;hydroxy-[4-(hydroxymethyl)-2-[3-[5-(hydroxymethyl)-2-[hydroxy(sulfonato)methyl]phenoxy]propoxy]phenyl]methanesulfonate;tris(sulfur trioxide) is sourced from PubChem (CID 158069017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).