sodium;3-(dimethylamino)propan-1-ol;5-[3-(dimethylamino)propoxy]-2-ethylaniline;3-[2-[4-[5-[3-(dimethylamino)propoxy]-1-methylbenzimidazol-2-yl]phenyl]-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine;3-(4-ethyl-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;4-fluoro-3-nitrophenol;3-(4-fluoro-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;hydride;methanamine;methane;4-methoxybenzaldehyde;sulfur trioxide;hydrochloride

C90H133ClF2N15NaO18S — CID 157491921

IUPACsodium;3-(dimethylamino)propan-1-ol;5-[3-(dimethylamino)propoxy]-2-ethylaniline;3-[2-[4-[5-[3-(dimethylamino)propoxy]-1-methylbenzimidazol-2-yl]phenyl]-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine;3-(4-ethyl-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;4-fluoro-3-nitrophenol;3-(4-fluoro-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;hydride;methanamine;methane;4-methoxybenzaldehyde;sulfur trioxide;hydrochloride
SMILESC.CCc1ccc(OCCCN(C)C)cc1N.CCc1ccc(OCCCN(C)C)cc1[N+](=O)[O-].CN.CN(C)CCCO.CN(C)CCCOc1ccc(F)c([N+](=O)[O-])c1.CN(C)CCCOc1ccc2c(c1)nc(-c1ccc(-c3nc4cc(OCCCN(C)C)ccc4n3C)cc1)n2C.COc1ccc(C=O)cc1.Cl.O=S(=O)=O.O=[N+]([O-])c1cc(O)ccc1F.[H-].[Na+]
InChIInChI=1S/C32H40N6O2.C13H20N2O3.C13H22N2O.C11H15FN2O3.C8H8O2.C6H4FNO3.C5H13NO.CH5N.CH4.ClH.Na.O3S.H/c1-35(2)17-7-19-39-25-13-15-29-27(21-25)33-31(37(29)5)23-9-11-24(12-10-23)32-34-28-22-26(14-16-30(28)38(32)6)40-20-8-18-36(3)4;1-4-11-6-7-12(10-13(11)15(16)17)18-9-5-8-14(2)3;1-4-11-6-7-12(10-13(11)14)16-9-5-8-15(2)3;1-13(2)6-3-7-17-9-4-5-10(12)11(8-9)14(15)16;1-10-8-4-2-7(6-9)3-5-8;7-5-2-1-4(9)3-6(5)8(10)11;1-6(2)4-3-5-7;1-2;;;;1-4(2)3;/h9-16,21-22H,7-8,17-20H2,1-6H3;6-7,10H,4-5,8-9H2,1-3H3;6-7,10H,4-5,8-9,14H2,1-3H3;4-5,8H,3,6-7H2,1-2H3;2-6H,1H3;1-3,9H;7H,3-5H2,1-2H3;2H2,1H3;1H4;1H;;;/q;;;;;;;;;;+1;;-1
InChIKeyFORQGDFLDCZWIS-UHFFFAOYSA-N
MW1841.65 g/mol
LogP11.79
Rot. Bonds37

About sodium;3-(dimethylamino)propan-1-ol;5-[3-(dimethylamino)propoxy]-2-ethylaniline;3-[2-[4-[5-[3-(dimethylamino)propoxy]-1-methylbenzimidazol-2-yl]phenyl]-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine;3-(4-ethyl-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;4-fluoro-3-nitrophenol;3-(4-fluoro-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;hydride;methanamine;methane;4-methoxybenzaldehyde;sulfur trioxide;hydrochloride

sodium;3-(dimethylamino)propan-1-ol;5-[3-(dimethylamino)propoxy]-2-ethylaniline;3-[2-[4-[5-[3-(dimethylamino)propoxy]-1-methylbenzimidazol-2-yl]phenyl]-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine;3-(4-ethyl-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;4-fluoro-3-nitrophenol;3-(4-fluoro-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;hydride;methanamine;methane;4-methoxybenzaldehyde;sulfur trioxide;hydrochloride (PubChem CID 157491921) has the molecular formula C90H133ClF2N15NaO18S and a molecular weight of 1841.65 g/mol. Its IUPAC name is sodium;3-(dimethylamino)propan-1-ol;5-[3-(dimethylamino)propoxy]-2-ethylaniline;3-[2-[4-[5-[3-(dimethylamino)propoxy]-1-methylbenzimidazol-2-yl]phenyl]-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine;3-(4-ethyl-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;4-fluoro-3-nitrophenol;3-(4-fluoro-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;hydride;methanamine;methane;4-methoxybenzaldehyde;sulfur trioxide;hydrochloride.

Molecular Properties

Compound Namesodium;3-(dimethylamino)propan-1-ol;5-[3-(dimethylamino)propoxy]-2-ethylaniline;3-[2-[4-[5-[3-(dimethylamino)propoxy]-1-methylbenzimidazol-2-yl]phenyl]-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine;3-(4-ethyl-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;4-fluoro-3-nitrophenol;3-(4-fluoro-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;hydride;methanamine;methane;4-methoxybenzaldehyde;sulfur trioxide;hydrochloride
PubChem CID157491921
Molecular FormulaC90H133ClF2N15NaO18S
Molecular Weight1841.65 g/mol
Exact Mass1839.92
IUPAC Namesodium;3-(dimethylamino)propan-1-ol;5-[3-(dimethylamino)propoxy]-2-ethylaniline;3-[2-[4-[5-[3-(dimethylamino)propoxy]-1-methylbenzimidazol-2-yl]phenyl]-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine;3-(4-ethyl-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;4-fluoro-3-nitrophenol;3-(4-fluoro-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;hydride;methanamine;methane;4-methoxybenzaldehyde;sulfur trioxide;hydrochloride
SMILESC.CCc1ccc(OCCCN(C)C)cc1N.CCc1ccc(OCCCN(C)C)cc1[N+](=O)[O-].CN.CN(C)CCCO.CN(C)CCCOc1ccc(F)c([N+](=O)[O-])c1.CN(C)CCCOc1ccc2c(c1)nc(-c1ccc(-c3nc4cc(OCCCN(C)C)ccc4n3C)cc1)n2C.COc1ccc(C=O)cc1.Cl.O=S(=O)=O.O=[N+]([O-])c1cc(O)ccc1F.[H-].[Na+]
InChIInChI=1S/C32H40N6O2.C13H20N2O3.C13H22N2O.C11H15FN2O3.C8H8O2.C6H4FNO3.C5H13NO.CH5N.CH4.ClH.Na.O3S.H/c1-35(2)17-7-19-39-25-13-15-29-27(21-25)33-31(37(29)5)23-9-11-24(12-10-23)32-34-28-22-26(14-16-30(28)38(32)6)40-20-8-18-36(3)4;1-4-11-6-7-12(10-13(11)15(16)17)18-9-5-8-14(2)3;1-4-11-6-7-12(10-13(11)14)16-9-5-8-15(2)3;1-13(2)6-3-7-17-9-4-5-10(12)11(8-9)14(15)16;1-10-8-4-2-7(6-9)3-5-8;7-5-2-1-4(9)3-6(5)8(10)11;1-6(2)4-3-5-7;1-2;;;;1-4(2)3;/h9-16,21-22H,7-8,17-20H2,1-6H3;6-7,10H,4-5,8-9H2,1-3H3;6-7,10H,4-5,8-9,14H2,1-3H3;4-5,8H,3,6-7H2,1-2H3;2-6H,1H3;1-3,9H;7H,3-5H2,1-2H3;2H2,1H3;1H4;1H;;;/q;;;;;;;;;;+1;;-1
InChIKeyFORQGDFLDCZWIS-UHFFFAOYSA-N
XLogP11.79
TPSA400.66 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds37
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001841.65
LogP ≤ 511.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

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'}

Analyze sodium;3-(dimethylamino)propan-1-ol;5-[3-(dimethylamino)propoxy]-2-ethylaniline;3-[2-[4-[5-[3-(dimethylamino)propoxy]-1-methylbenzimidazol-2-yl]phenyl]-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine;3-(4-ethyl-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;4-fluoro-3-nitrophenol;3-(4-fluoro-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;hydride;methanamine;methane;4-methoxybenzaldehyde;sulfur trioxide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;3-(dimethylamino)propan-1-ol;5-[3-(dimethylamino)propoxy]-2-ethylaniline;3-[2-[4-[5-[3-(dimethylamino)propoxy]-1-methylbenzimidazol-2-yl]phenyl]-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine;3-(4-ethyl-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;4-fluoro-3-nitrophenol;3-(4-fluoro-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;hydride;methanamine;methane;4-methoxybenzaldehyde;sulfur trioxide;hydrochloride?
The IUPAC name of sodium;3-(dimethylamino)propan-1-ol;5-[3-(dimethylamino)propoxy]-2-ethylaniline;3-[2-[4-[5-[3-(dimethylamino)propoxy]-1-methylbenzimidazol-2-yl]phenyl]-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine;3-(4-ethyl-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;4-fluoro-3-nitrophenol;3-(4-fluoro-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;hydride;methanamine;methane;4-methoxybenzaldehyde;sulfur trioxide;hydrochloride (CID 157491921) is sodium;3-(dimethylamino)propan-1-ol;5-[3-(dimethylamino)propoxy]-2-ethylaniline;3-[2-[4-[5-[3-(dimethylamino)propoxy]-1-methylbenzimidazol-2-yl]phenyl]-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine;3-(4-ethyl-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;4-fluoro-3-nitrophenol;3-(4-fluoro-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;hydride;methanamine;methane;4-methoxybenzaldehyde;sulfur trioxide;hydrochloride.
What is the SMILES notation for sodium;3-(dimethylamino)propan-1-ol;5-[3-(dimethylamino)propoxy]-2-ethylaniline;3-[2-[4-[5-[3-(dimethylamino)propoxy]-1-methylbenzimidazol-2-yl]phenyl]-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine;3-(4-ethyl-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;4-fluoro-3-nitrophenol;3-(4-fluoro-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;hydride;methanamine;methane;4-methoxybenzaldehyde;sulfur trioxide;hydrochloride?
The canonical SMILES for sodium;3-(dimethylamino)propan-1-ol;5-[3-(dimethylamino)propoxy]-2-ethylaniline;3-[2-[4-[5-[3-(dimethylamino)propoxy]-1-methylbenzimidazol-2-yl]phenyl]-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine;3-(4-ethyl-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;4-fluoro-3-nitrophenol;3-(4-fluoro-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;hydride;methanamine;methane;4-methoxybenzaldehyde;sulfur trioxide;hydrochloride is C.CCc1ccc(OCCCN(C)C)cc1N.CCc1ccc(OCCCN(C)C)cc1[N+](=O)[O-].CN.CN(C)CCCO.CN(C)CCCOc1ccc(F)c([N+](=O)[O-])c1.CN(C)CCCOc1ccc2c(c1)nc(-c1ccc(-c3nc4cc(OCCCN(C)C)ccc4n3C)cc1)n2C.COc1ccc(C=O)cc1.Cl.O=S(=O)=O.O=[N+]([O-])c1cc(O)ccc1F.[H-].[Na+].
What is the InChIKey of sodium;3-(dimethylamino)propan-1-ol;5-[3-(dimethylamino)propoxy]-2-ethylaniline;3-[2-[4-[5-[3-(dimethylamino)propoxy]-1-methylbenzimidazol-2-yl]phenyl]-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine;3-(4-ethyl-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;4-fluoro-3-nitrophenol;3-(4-fluoro-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;hydride;methanamine;methane;4-methoxybenzaldehyde;sulfur trioxide;hydrochloride?
The InChIKey is FORQGDFLDCZWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O2.C13H20N2O3.C13H22N2O.C11H15FN2O3.C8H8O2.C6H4FNO3.C5H13NO.CH5N.CH4.ClH.Na.O3S.H/c1-35(2)17-7-19-39-25-13-15-29-27(21-25)33-31(37(29)5)23-9-11-24(12-10-23)32-34-28-22-26(14-16-30(28)38(32)6)40-20-8-18-36(3)4;1-4-11-6-7-12(10-13(11)15(16)17)18-9-5-8-14(2)3;1-4-11-6-7-12(10-13(11)14)16-9-5-8-15(2)3;1-13(2)6-3-7-17-9-4-5-10(12)11(8-9)14(15)16;1-10-8-4-2-7(6-9)3-5-8;7-5-2-1-4(9)3-6(5)8(10)11;1-6(2)4-3-5-7;1-2;;;;1-4(2)3;/h9-16,21-22H,7-8,17-20H2,1-6H3;6-7,10H,4-5,8-9H2,1-3H3;6-7,10H,4-5,8-9,14H2,1-3H3;4-5,8H,3,6-7H2,1-2H3;2-6H,1H3;1-3,9H;7H,3-5H2,1-2H3;2H2,1H3;1H4;1H;;;/q;;;;;;;;;;+1;;-1.
What are the key properties of sodium;3-(dimethylamino)propan-1-ol;5-[3-(dimethylamino)propoxy]-2-ethylaniline;3-[2-[4-[5-[3-(dimethylamino)propoxy]-1-methylbenzimidazol-2-yl]phenyl]-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine;3-(4-ethyl-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;4-fluoro-3-nitrophenol;3-(4-fluoro-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;hydride;methanamine;methane;4-methoxybenzaldehyde;sulfur trioxide;hydrochloride?
sodium;3-(dimethylamino)propan-1-ol;5-[3-(dimethylamino)propoxy]-2-ethylaniline;3-[2-[4-[5-[3-(dimethylamino)propoxy]-1-methylbenzimidazol-2-yl]phenyl]-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine;3-(4-ethyl-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;4-fluoro-3-nitrophenol;3-(4-fluoro-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;hydride;methanamine;methane;4-methoxybenzaldehyde;sulfur trioxide;hydrochloride has a molecular weight of 1841.65 g/mol, XLogP of 11.79, 37 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-(dimethylamino)propan-1-ol;5-[3-(dimethylamino)propoxy]-2-ethylaniline;3-[2-[4-[5-[3-(dimethylamino)propoxy]-1-methylbenzimidazol-2-yl]phenyl]-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine;3-(4-ethyl-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;4-fluoro-3-nitrophenol;3-(4-fluoro-3-nitrophenoxy)-N,N-dimethylpropan-1-amine;hydride;methanamine;methane;4-methoxybenzaldehyde;sulfur trioxide;hydrochloride is sourced from PubChem (CID 157491921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).