disodium;2-(4-aminobutyl)propanedioate

C7H11NNa2O4 — CID 118386808

IUPACdisodium;2-(4-aminobutyl)propanedioate
SMILESNCCCCC(C(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C7H13NO4.2Na/c8-4-2-1-3-5(6(9)10)7(11)12;;/h5H,1-4,8H2,(H,9,10)(H,11,12);;/q;2*+1/p-2
InChIKeyIMSKTIYKTAGEIM-UHFFFAOYSA-L
MW219.15 g/mol
LogP-8.76
Rot. Bonds6

About disodium;2-(4-aminobutyl)propanedioate

disodium;2-(4-aminobutyl)propanedioate (PubChem CID 118386808) has the molecular formula C7H11NNa2O4 and a molecular weight of 219.15 g/mol. Its IUPAC name is disodium;2-(4-aminobutyl)propanedioate.

Molecular Properties

Compound Namedisodium;2-(4-aminobutyl)propanedioate
PubChem CID118386808
Molecular FormulaC7H11NNa2O4
Molecular Weight219.15 g/mol
Exact Mass219.05
IUPAC Namedisodium;2-(4-aminobutyl)propanedioate
SMILESNCCCCC(C(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C7H13NO4.2Na/c8-4-2-1-3-5(6(9)10)7(11)12;;/h5H,1-4,8H2,(H,9,10)(H,11,12);;/q;2*+1/p-2
InChIKeyIMSKTIYKTAGEIM-UHFFFAOYSA-L
XLogP-8.76
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.15
LogP ≤ 5-8.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(11-aminoundecyl)propanedioic acid
CID 87187189
2-(7-aminoheptyl)propanedioic acid
CID 90276909
lithium (2S)-2,6-diaminohexanoate
CID 87930747
bis(2,6-diaminohexanoate);nickel(2+)
CID 175523935
disodium;2-undecylpropanedioate
CID 139411931
dipotassium bis((2S)-2,6-diaminohexanoate)
CID 142684658
potassium;sodium;2-octylpropanedioate
CID 139411906
3-(10-aminodecyl)pentane-2,4-dione
CID 71337648
dilithium;2-pentylpropanedioate
CID 139411543
1,5-diamino-3-(11-aminoundecyl)pentane-2,4-dione
CID 175384994
disilver;2-nonylpropanedioate
CID 22008246
dilithium;2-decylpropanedioate
CID 139411609

Frequently Asked Questions

What is the IUPAC name of disodium;2-(4-aminobutyl)propanedioate?
The IUPAC name of disodium;2-(4-aminobutyl)propanedioate (CID 118386808) is disodium;2-(4-aminobutyl)propanedioate.
What is the SMILES notation for disodium;2-(4-aminobutyl)propanedioate?
The canonical SMILES for disodium;2-(4-aminobutyl)propanedioate is NCCCCC(C(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(4-aminobutyl)propanedioate?
The InChIKey is IMSKTIYKTAGEIM-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H13NO4.2Na/c8-4-2-1-3-5(6(9)10)7(11)12;;/h5H,1-4,8H2,(H,9,10)(H,11,12);;/q;2*+1/p-2.
What are the key properties of disodium;2-(4-aminobutyl)propanedioate?
disodium;2-(4-aminobutyl)propanedioate has a molecular weight of 219.15 g/mol, XLogP of -8.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(4-aminobutyl)propanedioate is sourced from PubChem (CID 118386808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).