2,7-bis(diethylamino)octanedioic acid

C16H32N2O4 — CID 175151576

IUPAC2,7-bis(diethylamino)octanedioic acid
SMILESCCN(CC)C(CCCCC(C(=O)O)N(CC)CC)C(=O)O
InChIInChI=1S/C16H32N2O4/c1-5-17(6-2)13(15(19)20)11-9-10-12-14(16(21)22)18(7-3)8-4/h13-14H,5-12H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyDBJIJAUDIDSHML-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.14
Rot. Bonds13

About 2,7-bis(diethylamino)octanedioic acid

2,7-bis(diethylamino)octanedioic acid (PubChem CID 175151576) has the molecular formula C16H32N2O4 and a molecular weight of 316.44 g/mol. Its IUPAC name is 2,7-bis(diethylamino)octanedioic acid.

Molecular Properties

Compound Name2,7-bis(diethylamino)octanedioic acid
PubChem CID175151576
Molecular FormulaC16H32N2O4
Molecular Weight316.44 g/mol
Exact Mass316.24
IUPAC Name2,7-bis(diethylamino)octanedioic acid
SMILESCCN(CC)C(CCCCC(C(=O)O)N(CC)CC)C(=O)O
InChIInChI=1S/C16H32N2O4/c1-5-17(6-2)13(15(19)20)11-9-10-12-14(16(21)22)18(7-3)8-4/h13-14H,5-12H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyDBJIJAUDIDSHML-UHFFFAOYSA-N
XLogP2.14
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(diethylamino)heptanoic acid
CID 43803668
2,5-bis(diethylamino)hexanedioic acid
CID 175154471
(2R)-2-(diethylamino)pentanoic acid
CID 30030442
2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid
CID 100970199
(2R)-6-(diaminomethylideneamino)-2-(diethylamino)hexanoic acid
CID 18391752
2-(diethylamino)-6-[dodecyl(ethyl)amino]hexanoic acid
CID 155231128
(2S)-6-amino-2-(dipentylamino)hexanoic acid
CID 57295047
CID 158112465
CID 158112465
(2S)-6-amino-2-[ethyl(methyl)amino]hexanoic acid
CID 149149504
2-(dimethylamino)tetracosanoic acid
CID 19101458
2-(diethylamino)-3-[2-(diethylamino)ethyl-ethylamino]propanoic acid
CID 23592928
2-(dimethylamino)hexacosanoic acid;hydrobromide
CID 173436774

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(diethylamino)octanedioic acid?
The IUPAC name of 2,7-bis(diethylamino)octanedioic acid (CID 175151576) is 2,7-bis(diethylamino)octanedioic acid.
What is the SMILES notation for 2,7-bis(diethylamino)octanedioic acid?
The canonical SMILES for 2,7-bis(diethylamino)octanedioic acid is CCN(CC)C(CCCCC(C(=O)O)N(CC)CC)C(=O)O.
What is the InChIKey of 2,7-bis(diethylamino)octanedioic acid?
The InChIKey is DBJIJAUDIDSHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O4/c1-5-17(6-2)13(15(19)20)11-9-10-12-14(16(21)22)18(7-3)8-4/h13-14H,5-12H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 2,7-bis(diethylamino)octanedioic acid?
2,7-bis(diethylamino)octanedioic acid has a molecular weight of 316.44 g/mol, XLogP of 2.14, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(diethylamino)octanedioic acid is sourced from PubChem (CID 175151576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).