1,3,5-tris(methylamino)cyclohexane-1,3,5-tricarboxylic acid

C12H21N3O6 — CID 174766010

IUPAC1,3,5-tris(methylamino)cyclohexane-1,3,5-tricarboxylic acid
SMILESCNC1(C(=O)O)CC(NC)(C(=O)O)CC(NC)(C(=O)O)C1
InChIInChI=1S/C12H21N3O6/c1-13-10(7(16)17)4-11(14-2,8(18)19)6-12(5-10,15-3)9(20)21/h13-15H,4-6H2,1-3H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyNICVLVFTDKBGOT-UHFFFAOYSA-N
MW303.32 g/mol
LogP-1.70
Rot. Bonds6

About 1,3,5-tris(methylamino)cyclohexane-1,3,5-tricarboxylic acid

1,3,5-tris(methylamino)cyclohexane-1,3,5-tricarboxylic acid (PubChem CID 174766010) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is 1,3,5-tris(methylamino)cyclohexane-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Name1,3,5-tris(methylamino)cyclohexane-1,3,5-tricarboxylic acid
PubChem CID174766010
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name1,3,5-tris(methylamino)cyclohexane-1,3,5-tricarboxylic acid
SMILESCNC1(C(=O)O)CC(NC)(C(=O)O)CC(NC)(C(=O)O)C1
InChIInChI=1S/C12H21N3O6/c1-13-10(7(16)17)4-11(14-2,8(18)19)6-12(5-10,15-3)9(20)21/h13-15H,4-6H2,1-3H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyNICVLVFTDKBGOT-UHFFFAOYSA-N
XLogP-1.70
TPSA147.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.32
LogP ≤ 5-1.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(methylamino)cyclohexane-1,3,5-tricarboxylic acid?
The IUPAC name of 1,3,5-tris(methylamino)cyclohexane-1,3,5-tricarboxylic acid (CID 174766010) is 1,3,5-tris(methylamino)cyclohexane-1,3,5-tricarboxylic acid.
What is the SMILES notation for 1,3,5-tris(methylamino)cyclohexane-1,3,5-tricarboxylic acid?
The canonical SMILES for 1,3,5-tris(methylamino)cyclohexane-1,3,5-tricarboxylic acid is CNC1(C(=O)O)CC(NC)(C(=O)O)CC(NC)(C(=O)O)C1.
What is the InChIKey of 1,3,5-tris(methylamino)cyclohexane-1,3,5-tricarboxylic acid?
The InChIKey is NICVLVFTDKBGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-13-10(7(16)17)4-11(14-2,8(18)19)6-12(5-10,15-3)9(20)21/h13-15H,4-6H2,1-3H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 1,3,5-tris(methylamino)cyclohexane-1,3,5-tricarboxylic acid?
1,3,5-tris(methylamino)cyclohexane-1,3,5-tricarboxylic acid has a molecular weight of 303.32 g/mol, XLogP of -1.70, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(methylamino)cyclohexane-1,3,5-tricarboxylic acid is sourced from PubChem (CID 174766010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).