3,4-bis(carboxylatomethyl)-3,4-bis(dimethylamino)hexanedioate

C14H20N2O8-4 — CID 19816635

IUPAC3,4-bis(carboxylatomethyl)-3,4-bis(dimethylamino)hexanedioate
SMILESCN(C)C(CC(=O)[O-])(CC(=O)[O-])C(CC(=O)[O-])(CC(=O)[O-])N(C)C
InChIInChI=1S/C14H24N2O8/c1-15(2)13(5-9(17)18,6-10(19)20)14(16(3)4,7-11(21)22)8-12(23)24/h5-8H2,1-4H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-4
InChIKeyCPEVEJUJDZICLJ-UHFFFAOYSA-J
MW344.32 g/mol
LogP-5.85
Rot. Bonds11

About 3,4-bis(carboxylatomethyl)-3,4-bis(dimethylamino)hexanedioate

3,4-bis(carboxylatomethyl)-3,4-bis(dimethylamino)hexanedioate (PubChem CID 19816635) has the molecular formula C14H20N2O8-4 and a molecular weight of 344.32 g/mol. Its IUPAC name is 3,4-bis(carboxylatomethyl)-3,4-bis(dimethylamino)hexanedioate.

Molecular Properties

Compound Name3,4-bis(carboxylatomethyl)-3,4-bis(dimethylamino)hexanedioate
PubChem CID19816635
Molecular FormulaC14H20N2O8-4
Molecular Weight344.32 g/mol
Exact Mass344.12
IUPAC Name3,4-bis(carboxylatomethyl)-3,4-bis(dimethylamino)hexanedioate
SMILESCN(C)C(CC(=O)[O-])(CC(=O)[O-])C(CC(=O)[O-])(CC(=O)[O-])N(C)C
InChIInChI=1S/C14H24N2O8/c1-15(2)13(5-9(17)18,6-10(19)20)14(16(3)4,7-11(21)22)8-12(23)24/h5-8H2,1-4H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-4
InChIKeyCPEVEJUJDZICLJ-UHFFFAOYSA-J
XLogP-5.85
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-5.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3,4-bis(carboxylatomethyl)-3,4-bis(dimethylamino)hexanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(carboxylatomethyl)-3,4-bis(dimethylamino)hexanedioate?
The IUPAC name of 3,4-bis(carboxylatomethyl)-3,4-bis(dimethylamino)hexanedioate (CID 19816635) is 3,4-bis(carboxylatomethyl)-3,4-bis(dimethylamino)hexanedioate.
What is the SMILES notation for 3,4-bis(carboxylatomethyl)-3,4-bis(dimethylamino)hexanedioate?
The canonical SMILES for 3,4-bis(carboxylatomethyl)-3,4-bis(dimethylamino)hexanedioate is CN(C)C(CC(=O)[O-])(CC(=O)[O-])C(CC(=O)[O-])(CC(=O)[O-])N(C)C.
What is the InChIKey of 3,4-bis(carboxylatomethyl)-3,4-bis(dimethylamino)hexanedioate?
The InChIKey is CPEVEJUJDZICLJ-UHFFFAOYSA-J. The full InChI is InChI=1S/C14H24N2O8/c1-15(2)13(5-9(17)18,6-10(19)20)14(16(3)4,7-11(21)22)8-12(23)24/h5-8H2,1-4H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-4.
What are the key properties of 3,4-bis(carboxylatomethyl)-3,4-bis(dimethylamino)hexanedioate?
3,4-bis(carboxylatomethyl)-3,4-bis(dimethylamino)hexanedioate has a molecular weight of 344.32 g/mol, XLogP of -5.85, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(carboxylatomethyl)-3,4-bis(dimethylamino)hexanedioate is sourced from PubChem (CID 19816635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).