N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C23H36N4O8 — CID 118747337

IUPACN'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1ccc(CN(CCCN(C)C)Cc2cnc(C)n2C)o1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H28N4O.C6H8O7/c1-14-7-8-17(22-14)13-21(10-6-9-19(3)4)12-16-11-18-15(2)20(16)5;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,11H,6,9-10,12-13H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySMQWKBWUGFFXGZ-UHFFFAOYSA-N
MW496.56 g/mol
LogP1.34
Rot. Bonds13

About N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 118747337) has the molecular formula C23H36N4O8 and a molecular weight of 496.56 g/mol. Its IUPAC name is N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID118747337
Molecular FormulaC23H36N4O8
Molecular Weight496.56 g/mol
Exact Mass496.25
IUPAC NameN'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1ccc(CN(CCCN(C)C)Cc2cnc(C)n2C)o1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H28N4O.C6H8O7/c1-14-7-8-17(22-14)13-21(10-6-9-19(3)4)12-16-11-18-15(2)20(16)5;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,11H,6,9-10,12-13H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySMQWKBWUGFFXGZ-UHFFFAOYSA-N
XLogP1.34
TPSA169.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 118747337) is N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]propane-1,3-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'-[(5-methylfuran-2-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1ccc(CN(CCCN(C)C)Cc2cnc(C)n2C)o1.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'-[(5-methylfuran-2-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is SMQWKBWUGFFXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.C6H8O7/c1-14-7-8-17(22-14)13-21(10-6-9-19(3)4)12-16-11-18-15(2)20(16)5;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,11H,6,9-10,12-13H2,1-5H3;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'-[(5-methylfuran-2-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 496.56 g/mol, XLogP of 1.34, 13 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'-[(5-methylfuran-2-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 118747337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).