2,2-bis[1-(diethylamino)ethyl]hexanedioic acid

C18H36N2O4 — CID 70544172

IUPAC2,2-bis[1-(diethylamino)ethyl]hexanedioic acid
SMILESCCN(CC)C(C)C(CCCC(=O)O)(C(=O)O)C(C)N(CC)CC
InChIInChI=1S/C18H36N2O4/c1-7-19(8-2)14(5)18(17(23)24,13-11-12-16(21)22)15(6)20(9-3)10-4/h14-15H,7-13H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyNWIMWCXCBJGTCG-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.77
Rot. Bonds13

About 2,2-bis[1-(diethylamino)ethyl]hexanedioic acid

2,2-bis[1-(diethylamino)ethyl]hexanedioic acid (PubChem CID 70544172) has the molecular formula C18H36N2O4 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2,2-bis[1-(diethylamino)ethyl]hexanedioic acid.

Molecular Properties

Compound Name2,2-bis[1-(diethylamino)ethyl]hexanedioic acid
PubChem CID70544172
Molecular FormulaC18H36N2O4
Molecular Weight344.50 g/mol
Exact Mass344.27
IUPAC Name2,2-bis[1-(diethylamino)ethyl]hexanedioic acid
SMILESCCN(CC)C(C)C(CCCC(=O)O)(C(=O)O)C(C)N(CC)CC
InChIInChI=1S/C18H36N2O4/c1-7-19(8-2)14(5)18(17(23)24,13-11-12-16(21)22)15(6)20(9-3)10-4/h14-15H,7-13H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyNWIMWCXCBJGTCG-UHFFFAOYSA-N
XLogP2.77
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
2,2-di(pentan-3-yl)nonanedioic acid
CID 87682072
2,2-bis(1-phenylethyl)hexanedioic acid
CID 19695747
2,2-bis(1-propanoyloxyethyl)heptanedioic acid
CID 87663447
2,2-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid
CID 87149204
2-[2-carboxyethyl(ethyl)amino]-3-methylpentanoic acid
CID 82328693
2-heptyl-2,3-di(propan-2-yl)nonanedioic acid
CID 87579641
CID 173033725
CID 173033725
ruthenium;tris(2,2,3,3-tetramethylheptanedioic acid)
CID 173029770
4-[[ethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61195639
4-[2,2-dimethylbutanoyl(propan-2-yl)amino]butanoic acid
CID 62679528
1-(diethylamino)ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175908505

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[1-(diethylamino)ethyl]hexanedioic acid?
The IUPAC name of 2,2-bis[1-(diethylamino)ethyl]hexanedioic acid (CID 70544172) is 2,2-bis[1-(diethylamino)ethyl]hexanedioic acid.
What is the SMILES notation for 2,2-bis[1-(diethylamino)ethyl]hexanedioic acid?
The canonical SMILES for 2,2-bis[1-(diethylamino)ethyl]hexanedioic acid is CCN(CC)C(C)C(CCCC(=O)O)(C(=O)O)C(C)N(CC)CC.
What is the InChIKey of 2,2-bis[1-(diethylamino)ethyl]hexanedioic acid?
The InChIKey is NWIMWCXCBJGTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O4/c1-7-19(8-2)14(5)18(17(23)24,13-11-12-16(21)22)15(6)20(9-3)10-4/h14-15H,7-13H2,1-6H3,(H,21,22)(H,23,24).
What are the key properties of 2,2-bis[1-(diethylamino)ethyl]hexanedioic acid?
2,2-bis[1-(diethylamino)ethyl]hexanedioic acid has a molecular weight of 344.50 g/mol, XLogP of 2.77, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[1-(diethylamino)ethyl]hexanedioic acid is sourced from PubChem (CID 70544172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).