N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C21H32N4O7S — CID 171700597

IUPACN'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1ncc(CN(CCN(C)C)Cc2cccs2)n1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H24N4S.C6H8O7/c1-13-16-10-14(18(13)4)11-19(8-7-17(2)3)12-15-6-5-9-20-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,9-10H,7-8,11-12H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFOYYOIQZGDBLNW-UHFFFAOYSA-N
MW484.58 g/mol
LogP1.11
Rot. Bonds12

About N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171700597) has the molecular formula C21H32N4O7S and a molecular weight of 484.58 g/mol. Its IUPAC name is N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171700597
Molecular FormulaC21H32N4O7S
Molecular Weight484.58 g/mol
Exact Mass484.20
IUPAC NameN'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1ncc(CN(CCN(C)C)Cc2cccs2)n1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H24N4S.C6H8O7/c1-13-16-10-14(18(13)4)11-19(8-7-17(2)3)12-15-6-5-9-20-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,9-10H,7-8,11-12H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFOYYOIQZGDBLNW-UHFFFAOYSA-N
XLogP1.11
TPSA156.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171669933
N'-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175654315
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671216
2-[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]acetic acid
CID 107425908
N-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671089
N'-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 43818871
N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]-N'-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672061
5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
CID 43818893
methyl 5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]thiophene-3-carboxylate
CID 171442396
N'-[(3-ethylphenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 70827126
N'-decyl-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 159085641
2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 65247891

Frequently Asked Questions

What is the IUPAC name of N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171700597) is N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1ncc(CN(CCN(C)C)Cc2cccs2)n1C.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is FOYYOIQZGDBLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4S.C6H8O7/c1-13-16-10-14(18(13)4)11-19(8-7-17(2)3)12-15-6-5-9-20-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,9-10H,7-8,11-12H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 484.58 g/mol, XLogP of 1.11, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171700597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).