disodium;3-amino-3-methylbutan-1-ol;4-[3-(dimethylamino)-3-methylbutoxy]benzene-1,2-diamine;4-[[2-[4-[6-[3-(dimethylamino)-3-methylbutoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N,2-trimethylbutan-2-amine;3,3-dimethylbutan-1-ol;4-(3,3-dimethylbutoxy)-1,2-dinitrobenzene;4-(3,4-dinitrophenoxy)-2-methylbutan-2-amine;4-(3,4-dinitrophenoxy)-N,N,2-trimethylbutan-2-amine;hydride;molecular hydrogen;sulfur trioxide;terephthalaldehyde

C102H154N18Na2O25S — CID 159119016

IUPACdisodium;3-amino-3-methylbutan-1-ol;4-[3-(dimethylamino)-3-methylbutoxy]benzene-1,2-diamine;4-[[2-[4-[6-[3-(dimethylamino)-3-methylbutoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N,2-trimethylbutan-2-amine;3,3-dimethylbutan-1-ol;4-(3,3-dimethylbutoxy)-1,2-dinitrobenzene;4-(3,4-dinitrophenoxy)-2-methylbutan-2-amine;4-(3,4-dinitrophenoxy)-N,N,2-trimethylbutan-2-amine;hydride;molecular hydrogen;sulfur trioxide;terephthalaldehyde
SMILESCC(C)(C)CCO.CC(C)(C)CCOc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.CC(C)(N)CCO.CC(C)(N)CCOc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.CN(C)C(C)(C)CCOc1ccc(N)c(N)c1.CN(C)C(C)(C)CCOc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.CN(C)C(C)(C)CCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCC(C)(C)N(C)C)cc5[nH]4)cc3)[nH]c2c1.O=Cc1ccc(C=O)cc1.O=S(=O)=O.[H-].[H-].[H][H].[Na+].[Na+]
InChIInChI=1S/C34H44N6O2.C13H19N3O5.C13H23N3O.C12H16N2O5.C11H15N3O5.C8H6O2.C6H14O.C5H13NO.2Na.O3S.H2.2H/c1-33(2,39(5)6)17-19-41-25-13-15-27-29(21-25)37-31(35-27)23-9-11-24(12-10-23)32-36-28-16-14-26(22-30(28)38-32)42-20-18-34(3,4)40(7)8;1-13(2,14(3)4)7-8-21-10-5-6-11(15(17)18)12(9-10)16(19)20;1-13(2,16(3)4)7-8-17-10-5-6-11(14)12(15)9-10;1-12(2,3)6-7-19-9-4-5-10(13(15)16)11(8-9)14(17)18;1-11(2,12)5-6-19-8-3-4-9(13(15)16)10(7-8)14(17)18;9-5-7-1-2-8(6-10)4-3-7;1-6(2,3)4-5-7;1-5(2,6)3-4-7;;;1-4(2)3;;;/h9-16,21-22H,17-20H2,1-8H3,(H,35,37)(H,36,38);5-6,9H,7-8H2,1-4H3;5-6,9H,7-8,14-15H2,1-4H3;4-5,8H,6-7H2,1-3H3;3-4,7H,5-6,12H2,1-2H3;1-6H;7H,4-5H2,1-3H3;7H,3-4,6H2,1-2H3;;;;1H;;/q;;;;;;;;2*+1;;;2*-1
InChIKeySQLVAHIEOKTZKP-UHFFFAOYSA-N
MW2110.50 g/mol
LogP13.20
Rot. Bonds40

About disodium;3-amino-3-methylbutan-1-ol;4-[3-(dimethylamino)-3-methylbutoxy]benzene-1,2-diamine;4-[[2-[4-[6-[3-(dimethylamino)-3-methylbutoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N,2-trimethylbutan-2-amine;3,3-dimethylbutan-1-ol;4-(3,3-dimethylbutoxy)-1,2-dinitrobenzene;4-(3,4-dinitrophenoxy)-2-methylbutan-2-amine;4-(3,4-dinitrophenoxy)-N,N,2-trimethylbutan-2-amine;hydride;molecular hydrogen;sulfur trioxide;terephthalaldehyde

disodium;3-amino-3-methylbutan-1-ol;4-[3-(dimethylamino)-3-methylbutoxy]benzene-1,2-diamine;4-[[2-[4-[6-[3-(dimethylamino)-3-methylbutoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N,2-trimethylbutan-2-amine;3,3-dimethylbutan-1-ol;4-(3,3-dimethylbutoxy)-1,2-dinitrobenzene;4-(3,4-dinitrophenoxy)-2-methylbutan-2-amine;4-(3,4-dinitrophenoxy)-N,N,2-trimethylbutan-2-amine;hydride;molecular hydrogen;sulfur trioxide;terephthalaldehyde (PubChem CID 159119016) has the molecular formula C102H154N18Na2O25S and a molecular weight of 2110.50 g/mol. Its IUPAC name is disodium;3-amino-3-methylbutan-1-ol;4-[3-(dimethylamino)-3-methylbutoxy]benzene-1,2-diamine;4-[[2-[4-[6-[3-(dimethylamino)-3-methylbutoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N,2-trimethylbutan-2-amine;3,3-dimethylbutan-1-ol;4-(3,3-dimethylbutoxy)-1,2-dinitrobenzene;4-(3,4-dinitrophenoxy)-2-methylbutan-2-amine;4-(3,4-dinitrophenoxy)-N,N,2-trimethylbutan-2-amine;hydride;molecular hydrogen;sulfur trioxide;terephthalaldehyde.

Molecular Properties

Compound Namedisodium;3-amino-3-methylbutan-1-ol;4-[3-(dimethylamino)-3-methylbutoxy]benzene-1,2-diamine;4-[[2-[4-[6-[3-(dimethylamino)-3-methylbutoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N,2-trimethylbutan-2-amine;3,3-dimethylbutan-1-ol;4-(3,3-dimethylbutoxy)-1,2-dinitrobenzene;4-(3,4-dinitrophenoxy)-2-methylbutan-2-amine;4-(3,4-dinitrophenoxy)-N,N,2-trimethylbutan-2-amine;hydride;molecular hydrogen;sulfur trioxide;terephthalaldehyde
PubChem CID159119016
Molecular FormulaC102H154N18Na2O25S
Molecular Weight2110.50 g/mol
Exact Mass2109.08
IUPAC Namedisodium;3-amino-3-methylbutan-1-ol;4-[3-(dimethylamino)-3-methylbutoxy]benzene-1,2-diamine;4-[[2-[4-[6-[3-(dimethylamino)-3-methylbutoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N,2-trimethylbutan-2-amine;3,3-dimethylbutan-1-ol;4-(3,3-dimethylbutoxy)-1,2-dinitrobenzene;4-(3,4-dinitrophenoxy)-2-methylbutan-2-amine;4-(3,4-dinitrophenoxy)-N,N,2-trimethylbutan-2-amine;hydride;molecular hydrogen;sulfur trioxide;terephthalaldehyde
SMILESCC(C)(C)CCO.CC(C)(C)CCOc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.CC(C)(N)CCO.CC(C)(N)CCOc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.CN(C)C(C)(C)CCOc1ccc(N)c(N)c1.CN(C)C(C)(C)CCOc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.CN(C)C(C)(C)CCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCC(C)(C)N(C)C)cc5[nH]4)cc3)[nH]c2c1.O=Cc1ccc(C=O)cc1.O=S(=O)=O.[H-].[H-].[H][H].[Na+].[Na+]
InChIInChI=1S/C34H44N6O2.C13H19N3O5.C13H23N3O.C12H16N2O5.C11H15N3O5.C8H6O2.C6H14O.C5H13NO.2Na.O3S.H2.2H/c1-33(2,39(5)6)17-19-41-25-13-15-27-29(21-25)37-31(35-27)23-9-11-24(12-10-23)32-36-28-16-14-26(22-30(28)38-32)42-20-18-34(3,4)40(7)8;1-13(2,14(3)4)7-8-21-10-5-6-11(15(17)18)12(9-10)16(19)20;1-13(2,16(3)4)7-8-17-10-5-6-11(14)12(15)9-10;1-12(2,3)6-7-19-9-4-5-10(13(15)16)11(8-9)14(17)18;1-11(2,12)5-6-19-8-3-4-9(13(15)16)10(7-8)14(17)18;9-5-7-1-2-8(6-10)4-3-7;1-6(2,3)4-5-7;1-5(2,6)3-4-7;;;1-4(2)3;;;/h9-16,21-22H,17-20H2,1-8H3,(H,35,37)(H,36,38);5-6,9H,7-8H2,1-4H3;5-6,9H,7-8,14-15H2,1-4H3;4-5,8H,6-7H2,1-3H3;3-4,7H,5-6,12H2,1-2H3;1-6H;7H,4-5H2,1-3H3;7H,3-4,6H2,1-2H3;;;;1H;;/q;;;;;;;;2*+1;;;2*-1
InChIKeySQLVAHIEOKTZKP-UHFFFAOYSA-N
XLogP13.20
TPSA614.43 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds40
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002110.50
LogP ≤ 513.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

Analyze disodium;3-amino-3-methylbutan-1-ol;4-[3-(dimethylamino)-3-methylbutoxy]benzene-1,2-diamine;4-[[2-[4-[6-[3-(dimethylamino)-3-methylbutoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N,2-trimethylbutan-2-amine;3,3-dimethylbutan-1-ol;4-(3,3-dimethylbutoxy)-1,2-dinitrobenzene;4-(3,4-dinitrophenoxy)-2-methylbutan-2-amine;4-(3,4-dinitrophenoxy)-N,N,2-trimethylbutan-2-amine;hydride;molecular hydrogen;sulfur trioxide;terephthalaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;3-amino-3-methylbutan-1-ol;4-[3-(dimethylamino)-3-methylbutoxy]benzene-1,2-diamine;4-[[2-[4-[6-[3-(dimethylamino)-3-methylbutoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N,2-trimethylbutan-2-amine;3,3-dimethylbutan-1-ol;4-(3,3-dimethylbutoxy)-1,2-dinitrobenzene;4-(3,4-dinitrophenoxy)-2-methylbutan-2-amine;4-(3,4-dinitrophenoxy)-N,N,2-trimethylbutan-2-amine;hydride;molecular hydrogen;sulfur trioxide;terephthalaldehyde?
The IUPAC name of disodium;3-amino-3-methylbutan-1-ol;4-[3-(dimethylamino)-3-methylbutoxy]benzene-1,2-diamine;4-[[2-[4-[6-[3-(dimethylamino)-3-methylbutoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N,2-trimethylbutan-2-amine;3,3-dimethylbutan-1-ol;4-(3,3-dimethylbutoxy)-1,2-dinitrobenzene;4-(3,4-dinitrophenoxy)-2-methylbutan-2-amine;4-(3,4-dinitrophenoxy)-N,N,2-trimethylbutan-2-amine;hydride;molecular hydrogen;sulfur trioxide;terephthalaldehyde (CID 159119016) is disodium;3-amino-3-methylbutan-1-ol;4-[3-(dimethylamino)-3-methylbutoxy]benzene-1,2-diamine;4-[[2-[4-[6-[3-(dimethylamino)-3-methylbutoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N,2-trimethylbutan-2-amine;3,3-dimethylbutan-1-ol;4-(3,3-dimethylbutoxy)-1,2-dinitrobenzene;4-(3,4-dinitrophenoxy)-2-methylbutan-2-amine;4-(3,4-dinitrophenoxy)-N,N,2-trimethylbutan-2-amine;hydride;molecular hydrogen;sulfur trioxide;terephthalaldehyde.
What is the SMILES notation for disodium;3-amino-3-methylbutan-1-ol;4-[3-(dimethylamino)-3-methylbutoxy]benzene-1,2-diamine;4-[[2-[4-[6-[3-(dimethylamino)-3-methylbutoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N,2-trimethylbutan-2-amine;3,3-dimethylbutan-1-ol;4-(3,3-dimethylbutoxy)-1,2-dinitrobenzene;4-(3,4-dinitrophenoxy)-2-methylbutan-2-amine;4-(3,4-dinitrophenoxy)-N,N,2-trimethylbutan-2-amine;hydride;molecular hydrogen;sulfur trioxide;terephthalaldehyde?
The canonical SMILES for disodium;3-amino-3-methylbutan-1-ol;4-[3-(dimethylamino)-3-methylbutoxy]benzene-1,2-diamine;4-[[2-[4-[6-[3-(dimethylamino)-3-methylbutoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N,2-trimethylbutan-2-amine;3,3-dimethylbutan-1-ol;4-(3,3-dimethylbutoxy)-1,2-dinitrobenzene;4-(3,4-dinitrophenoxy)-2-methylbutan-2-amine;4-(3,4-dinitrophenoxy)-N,N,2-trimethylbutan-2-amine;hydride;molecular hydrogen;sulfur trioxide;terephthalaldehyde is CC(C)(C)CCO.CC(C)(C)CCOc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.CC(C)(N)CCO.CC(C)(N)CCOc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.CN(C)C(C)(C)CCOc1ccc(N)c(N)c1.CN(C)C(C)(C)CCOc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.CN(C)C(C)(C)CCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCC(C)(C)N(C)C)cc5[nH]4)cc3)[nH]c2c1.O=Cc1ccc(C=O)cc1.O=S(=O)=O.[H-].[H-].[H][H].[Na+].[Na+].
What is the InChIKey of disodium;3-amino-3-methylbutan-1-ol;4-[3-(dimethylamino)-3-methylbutoxy]benzene-1,2-diamine;4-[[2-[4-[6-[3-(dimethylamino)-3-methylbutoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N,2-trimethylbutan-2-amine;3,3-dimethylbutan-1-ol;4-(3,3-dimethylbutoxy)-1,2-dinitrobenzene;4-(3,4-dinitrophenoxy)-2-methylbutan-2-amine;4-(3,4-dinitrophenoxy)-N,N,2-trimethylbutan-2-amine;hydride;molecular hydrogen;sulfur trioxide;terephthalaldehyde?
The InChIKey is SQLVAHIEOKTZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O2.C13H19N3O5.C13H23N3O.C12H16N2O5.C11H15N3O5.C8H6O2.C6H14O.C5H13NO.2Na.O3S.H2.2H/c1-33(2,39(5)6)17-19-41-25-13-15-27-29(21-25)37-31(35-27)23-9-11-24(12-10-23)32-36-28-16-14-26(22-30(28)38-32)42-20-18-34(3,4)40(7)8;1-13(2,14(3)4)7-8-21-10-5-6-11(15(17)18)12(9-10)16(19)20;1-13(2,16(3)4)7-8-17-10-5-6-11(14)12(15)9-10;1-12(2,3)6-7-19-9-4-5-10(13(15)16)11(8-9)14(17)18;1-11(2,12)5-6-19-8-3-4-9(13(15)16)10(7-8)14(17)18;9-5-7-1-2-8(6-10)4-3-7;1-6(2,3)4-5-7;1-5(2,6)3-4-7;;;1-4(2)3;;;/h9-16,21-22H,17-20H2,1-8H3,(H,35,37)(H,36,38);5-6,9H,7-8H2,1-4H3;5-6,9H,7-8,14-15H2,1-4H3;4-5,8H,6-7H2,1-3H3;3-4,7H,5-6,12H2,1-2H3;1-6H;7H,4-5H2,1-3H3;7H,3-4,6H2,1-2H3;;;;1H;;/q;;;;;;;;2*+1;;;2*-1.
What are the key properties of disodium;3-amino-3-methylbutan-1-ol;4-[3-(dimethylamino)-3-methylbutoxy]benzene-1,2-diamine;4-[[2-[4-[6-[3-(dimethylamino)-3-methylbutoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N,2-trimethylbutan-2-amine;3,3-dimethylbutan-1-ol;4-(3,3-dimethylbutoxy)-1,2-dinitrobenzene;4-(3,4-dinitrophenoxy)-2-methylbutan-2-amine;4-(3,4-dinitrophenoxy)-N,N,2-trimethylbutan-2-amine;hydride;molecular hydrogen;sulfur trioxide;terephthalaldehyde?
disodium;3-amino-3-methylbutan-1-ol;4-[3-(dimethylamino)-3-methylbutoxy]benzene-1,2-diamine;4-[[2-[4-[6-[3-(dimethylamino)-3-methylbutoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N,2-trimethylbutan-2-amine;3,3-dimethylbutan-1-ol;4-(3,3-dimethylbutoxy)-1,2-dinitrobenzene;4-(3,4-dinitrophenoxy)-2-methylbutan-2-amine;4-(3,4-dinitrophenoxy)-N,N,2-trimethylbutan-2-amine;hydride;molecular hydrogen;sulfur trioxide;terephthalaldehyde has a molecular weight of 2110.50 g/mol, XLogP of 13.20, 40 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-amino-3-methylbutan-1-ol;4-[3-(dimethylamino)-3-methylbutoxy]benzene-1,2-diamine;4-[[2-[4-[6-[3-(dimethylamino)-3-methylbutoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N,2-trimethylbutan-2-amine;3,3-dimethylbutan-1-ol;4-(3,3-dimethylbutoxy)-1,2-dinitrobenzene;4-(3,4-dinitrophenoxy)-2-methylbutan-2-amine;4-(3,4-dinitrophenoxy)-N,N,2-trimethylbutan-2-amine;hydride;molecular hydrogen;sulfur trioxide;terephthalaldehyde is sourced from PubChem (CID 159119016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).