3,4-bis(carboxymethyl)-3,4-bis(dimethylamino)hexanedioic acid

C14H24N2O8 — CID 19816636

IUPAC3,4-bis(carboxymethyl)-3,4-bis(dimethylamino)hexanedioic acid
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)
InChIKeyCPEVEJUJDZICLJ-UHFFFAOYSA-N
MW348.35 g/mol
LogP-0.51
Rot. Bonds11

About 3,4-bis(carboxymethyl)-3,4-bis(dimethylamino)hexanedioic acid

3,4-bis(carboxymethyl)-3,4-bis(dimethylamino)hexanedioic acid (PubChem CID 19816636) has the molecular formula C14H24N2O8 and a molecular weight of 348.35 g/mol. Its IUPAC name is 3,4-bis(carboxymethyl)-3,4-bis(dimethylamino)hexanedioic acid.

Molecular Properties

Compound Name3,4-bis(carboxymethyl)-3,4-bis(dimethylamino)hexanedioic acid
PubChem CID19816636
Molecular FormulaC14H24N2O8
Molecular Weight348.35 g/mol
Exact Mass348.15
IUPAC Name3,4-bis(carboxymethyl)-3,4-bis(dimethylamino)hexanedioic acid
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)
InChIKeyCPEVEJUJDZICLJ-UHFFFAOYSA-N
XLogP-0.51
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(carboxymethyl)-3,4-bis(dimethylamino)hexanedioic acid?
The IUPAC name of 3,4-bis(carboxymethyl)-3,4-bis(dimethylamino)hexanedioic acid (CID 19816636) is 3,4-bis(carboxymethyl)-3,4-bis(dimethylamino)hexanedioic acid.
What is the SMILES notation for 3,4-bis(carboxymethyl)-3,4-bis(dimethylamino)hexanedioic acid?
The canonical SMILES for 3,4-bis(carboxymethyl)-3,4-bis(dimethylamino)hexanedioic acid 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(carboxymethyl)-3,4-bis(dimethylamino)hexanedioic acid?
The InChIKey is CPEVEJUJDZICLJ-UHFFFAOYSA-N. 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).
What are the key properties of 3,4-bis(carboxymethyl)-3,4-bis(dimethylamino)hexanedioic acid?
3,4-bis(carboxymethyl)-3,4-bis(dimethylamino)hexanedioic acid has a molecular weight of 348.35 g/mol, XLogP of -0.51, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(carboxymethyl)-3,4-bis(dimethylamino)hexanedioic acid is sourced from PubChem (CID 19816636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).