4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[2-[2-[2-[2-[2-[2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;formic acid;2-[2-[2-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzaldehyde;2-hydroxybenzaldehyde;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(2-[2-(2-propoxyethoxy)ethoxy]ethyl methanesulfonate)

C113H171N9O36S2 — CID 158069467

IUPAC4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[2-[2-[2-[2-[2-[2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;formic acid;2-[2-[2-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzaldehyde;2-hydroxybenzaldehyde;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(2-[2-(2-propoxyethoxy)ethoxy]ethyl methanesulfonate)
SMILESCCCOCCOCCOCCOS(C)(=O)=O.CCCOCCOCCOCCOS(C)(=O)=O.CN(C)CCCOc1ccc(N)c(N)c1.CN(C)CCCOc1ccc2nc(-c3ccccc3OCCOCCOCCOCCOc3ccccc3-c3nc4ccc(OCCCN(C)C)cc4[nH]3)[nH]c2c1.O=CO.O=Cc1ccccc1O.O=Cc1ccccc1OCCOCCOCCOCCOc1ccccc1C=O.OCCOCCOCCOCCO
InChIInChI=1S/C44H56N6O7.C22H26O7.C11H19N3O.2C10H22O6S.C8H18O5.C7H6O2.CH2O2/c1-49(2)19-9-21-54-33-15-17-37-39(31-33)47-43(45-37)35-11-5-7-13-41(35)56-29-27-52-25-23-51-24-26-53-28-30-57-42-14-8-6-12-36(42)44-46-38-18-16-34(32-40(38)48-44)55-22-10-20-50(3)4;23-17-19-5-1-3-7-21(19)28-15-13-26-11-9-25-10-12-27-14-16-29-22-8-4-2-6-20(22)18-24;1-14(2)6-3-7-15-9-4-5-10(12)11(13)8-9;2*1-3-4-13-5-6-14-7-8-15-9-10-16-17(2,11)12;9-1-3-11-5-7-13-8-6-12-4-2-10;8-5-6-3-1-2-4-7(6)9;2-1-3/h5-8,11-18,31-32H,9-10,19-30H2,1-4H3,(H,45,47)(H,46,48);1-8,17-18H,9-16H2;4-5,8H,3,6-7,12-13H2,1-2H3;2*3-10H2,1-2H3;9-10H,1-8H2;1-5,9H;1H,(H,2,3)
InChIKeyFLQMURCVILQPQS-UHFFFAOYSA-N
MW2295.77 g/mol
LogP11.71
Rot. Bonds82

About 4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[2-[2-[2-[2-[2-[2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;formic acid;2-[2-[2-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzaldehyde;2-hydroxybenzaldehyde;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(2-[2-(2-propoxyethoxy)ethoxy]ethyl methanesulfonate)

4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[2-[2-[2-[2-[2-[2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;formic acid;2-[2-[2-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzaldehyde;2-hydroxybenzaldehyde;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(2-[2-(2-propoxyethoxy)ethoxy]ethyl methanesulfonate) (PubChem CID 158069467) has the molecular formula C113H171N9O36S2 and a molecular weight of 2295.77 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[2-[2-[2-[2-[2-[2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;formic acid;2-[2-[2-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzaldehyde;2-hydroxybenzaldehyde;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(2-[2-(2-propoxyethoxy)ethoxy]ethyl methanesulfonate).

Molecular Properties

Compound Name4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[2-[2-[2-[2-[2-[2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;formic acid;2-[2-[2-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzaldehyde;2-hydroxybenzaldehyde;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(2-[2-(2-propoxyethoxy)ethoxy]ethyl methanesulfonate)
PubChem CID158069467
Molecular FormulaC113H171N9O36S2
Molecular Weight2295.77 g/mol
Exact Mass2294.13
IUPAC Name4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[2-[2-[2-[2-[2-[2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;formic acid;2-[2-[2-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzaldehyde;2-hydroxybenzaldehyde;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(2-[2-(2-propoxyethoxy)ethoxy]ethyl methanesulfonate)
SMILESCCCOCCOCCOCCOS(C)(=O)=O.CCCOCCOCCOCCOS(C)(=O)=O.CN(C)CCCOc1ccc(N)c(N)c1.CN(C)CCCOc1ccc2nc(-c3ccccc3OCCOCCOCCOCCOc3ccccc3-c3nc4ccc(OCCCN(C)C)cc4[nH]3)[nH]c2c1.O=CO.O=Cc1ccccc1O.O=Cc1ccccc1OCCOCCOCCOCCOc1ccccc1C=O.OCCOCCOCCOCCO
InChIInChI=1S/C44H56N6O7.C22H26O7.C11H19N3O.2C10H22O6S.C8H18O5.C7H6O2.CH2O2/c1-49(2)19-9-21-54-33-15-17-37-39(31-33)47-43(45-37)35-11-5-7-13-41(35)56-29-27-52-25-23-51-24-26-53-28-30-57-42-14-8-6-12-36(42)44-46-38-18-16-34(32-40(38)48-44)55-22-10-20-50(3)4;23-17-19-5-1-3-7-21(19)28-15-13-26-11-9-25-10-12-27-14-16-29-22-8-4-2-6-20(22)18-24;1-14(2)6-3-7-15-9-4-5-10(12)11(13)8-9;2*1-3-4-13-5-6-14-7-8-15-9-10-16-17(2,11)12;9-1-3-11-5-7-13-8-6-12-4-2-10;8-5-6-3-1-2-4-7(6)9;2-1-3/h5-8,11-18,31-32H,9-10,19-30H2,1-4H3,(H,45,47)(H,46,48);1-8,17-18H,9-16H2;4-5,8H,3,6-7,12-13H2,1-2H3;2*3-10H2,1-2H3;9-10H,1-8H2;1-5,9H;1H,(H,2,3)
InChIKeyFLQMURCVILQPQS-UHFFFAOYSA-N
XLogP11.71
TPSA558.12 Ų
H-Bond Donors8
H-Bond Acceptors42
Rotatable Bonds82
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002295.77
LogP ≤ 511.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1042

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[2-[2-[2-[2-[2-[2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;formic acid;2-[2-[2-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzaldehyde;2-hydroxybenzaldehyde;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(2-[2-(2-propoxyethoxy)ethoxy]ethyl methanesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[2-[2-[2-[2-[2-[2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;formic acid;2-[2-[2-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzaldehyde;2-hydroxybenzaldehyde;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(2-[2-(2-propoxyethoxy)ethoxy]ethyl methanesulfonate)?
The IUPAC name of 4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[2-[2-[2-[2-[2-[2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;formic acid;2-[2-[2-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzaldehyde;2-hydroxybenzaldehyde;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(2-[2-(2-propoxyethoxy)ethoxy]ethyl methanesulfonate) (CID 158069467) is 4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[2-[2-[2-[2-[2-[2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;formic acid;2-[2-[2-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzaldehyde;2-hydroxybenzaldehyde;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(2-[2-(2-propoxyethoxy)ethoxy]ethyl methanesulfonate).
What is the SMILES notation for 4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[2-[2-[2-[2-[2-[2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;formic acid;2-[2-[2-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzaldehyde;2-hydroxybenzaldehyde;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(2-[2-(2-propoxyethoxy)ethoxy]ethyl methanesulfonate)?
The canonical SMILES for 4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[2-[2-[2-[2-[2-[2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;formic acid;2-[2-[2-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzaldehyde;2-hydroxybenzaldehyde;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(2-[2-(2-propoxyethoxy)ethoxy]ethyl methanesulfonate) is CCCOCCOCCOCCOS(C)(=O)=O.CCCOCCOCCOCCOS(C)(=O)=O.CN(C)CCCOc1ccc(N)c(N)c1.CN(C)CCCOc1ccc2nc(-c3ccccc3OCCOCCOCCOCCOc3ccccc3-c3nc4ccc(OCCCN(C)C)cc4[nH]3)[nH]c2c1.O=CO.O=Cc1ccccc1O.O=Cc1ccccc1OCCOCCOCCOCCOc1ccccc1C=O.OCCOCCOCCOCCO.
What is the InChIKey of 4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[2-[2-[2-[2-[2-[2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;formic acid;2-[2-[2-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzaldehyde;2-hydroxybenzaldehyde;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(2-[2-(2-propoxyethoxy)ethoxy]ethyl methanesulfonate)?
The InChIKey is FLQMURCVILQPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N6O7.C22H26O7.C11H19N3O.2C10H22O6S.C8H18O5.C7H6O2.CH2O2/c1-49(2)19-9-21-54-33-15-17-37-39(31-33)47-43(45-37)35-11-5-7-13-41(35)56-29-27-52-25-23-51-24-26-53-28-30-57-42-14-8-6-12-36(42)44-46-38-18-16-34(32-40(38)48-44)55-22-10-20-50(3)4;23-17-19-5-1-3-7-21(19)28-15-13-26-11-9-25-10-12-27-14-16-29-22-8-4-2-6-20(22)18-24;1-14(2)6-3-7-15-9-4-5-10(12)11(13)8-9;2*1-3-4-13-5-6-14-7-8-15-9-10-16-17(2,11)12;9-1-3-11-5-7-13-8-6-12-4-2-10;8-5-6-3-1-2-4-7(6)9;2-1-3/h5-8,11-18,31-32H,9-10,19-30H2,1-4H3,(H,45,47)(H,46,48);1-8,17-18H,9-16H2;4-5,8H,3,6-7,12-13H2,1-2H3;2*3-10H2,1-2H3;9-10H,1-8H2;1-5,9H;1H,(H,2,3).
What are the key properties of 4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[2-[2-[2-[2-[2-[2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;formic acid;2-[2-[2-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzaldehyde;2-hydroxybenzaldehyde;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(2-[2-(2-propoxyethoxy)ethoxy]ethyl methanesulfonate)?
4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[2-[2-[2-[2-[2-[2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;formic acid;2-[2-[2-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzaldehyde;2-hydroxybenzaldehyde;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(2-[2-(2-propoxyethoxy)ethoxy]ethyl methanesulfonate) has a molecular weight of 2295.77 g/mol, XLogP of 11.71, 82 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[2-[2-[2-[2-[2-[2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;formic acid;2-[2-[2-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzaldehyde;2-hydroxybenzaldehyde;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(2-[2-(2-propoxyethoxy)ethoxy]ethyl methanesulfonate) is sourced from PubChem (CID 158069467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).