disodium;4-[3-carboxylatopropyl-[5-(dimethylamino)pentyl]amino]butanoate

C15H28N2Na2O4 — CID 168884961

IUPACdisodium;4-[3-carboxylatopropyl-[5-(dimethylamino)pentyl]amino]butanoate
SMILESCN(C)CCCCCN(CCCC(=O)[O-])CCCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C15H30N2O4.2Na/c1-16(2)10-4-3-5-11-17(12-6-8-14(18)19)13-7-9-15(20)21;;/h3-13H2,1-2H3,(H,18,19)(H,20,21);;/q;2*+1/p-2
InChIKeyKWIAPMVARKFINU-UHFFFAOYSA-L
MW346.38 g/mol
LogP-6.91
Rot. Bonds14

About disodium;4-[3-carboxylatopropyl-[5-(dimethylamino)pentyl]amino]butanoate

disodium;4-[3-carboxylatopropyl-[5-(dimethylamino)pentyl]amino]butanoate (PubChem CID 168884961) has the molecular formula C15H28N2Na2O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is disodium;4-[3-carboxylatopropyl-[5-(dimethylamino)pentyl]amino]butanoate.

Molecular Properties

Compound Namedisodium;4-[3-carboxylatopropyl-[5-(dimethylamino)pentyl]amino]butanoate
PubChem CID168884961
Molecular FormulaC15H28N2Na2O4
Molecular Weight346.38 g/mol
Exact Mass346.18
IUPAC Namedisodium;4-[3-carboxylatopropyl-[5-(dimethylamino)pentyl]amino]butanoate
SMILESCN(C)CCCCCN(CCCC(=O)[O-])CCCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C15H30N2O4.2Na/c1-16(2)10-4-3-5-11-17(12-6-8-14(18)19)13-7-9-15(20)21;;/h3-13H2,1-2H3,(H,18,19)(H,20,21);;/q;2*+1/p-2
InChIKeyKWIAPMVARKFINU-UHFFFAOYSA-L
XLogP-6.91
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-6.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze disodium;4-[3-carboxylatopropyl-[5-(dimethylamino)pentyl]amino]butanoate with MolForge

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

Launch Full Analysis

Related Compounds

sodium 4-(dioctylamino)butanoate
CID 101313458
lithium 5-(dimethylamino)pentanoate
CID 172641180
potassium 4-(dihexadecylamino)butanoate
CID 101313936
sodium 5-[di(nonyl)amino]pentanoate
CID 101314076
potassium 4-[di(undecyl)amino]butanoate
CID 101313863
calcium bis(9-(dioctylamino)nonanoate)
CID 101313608
potassium 6-[di(tricosyl)amino]hexanoate
CID 101314750
calcium bis(6-[di(tricosyl)amino]hexanoate)
CID 101314752
potassium 6-[di(nonadecyl)amino]hexanoate
CID 101314650
sodium 3-[di(tridecyl)amino]propanoate
CID 101313710
calcium bis(5-[di(henicosyl)amino]pentanoate)
CID 101314318
calcium bis(7-(dioctylamino)heptanoate)
CID 101313533

Frequently Asked Questions

What is the IUPAC name of disodium;4-[3-carboxylatopropyl-[5-(dimethylamino)pentyl]amino]butanoate?
The IUPAC name of disodium;4-[3-carboxylatopropyl-[5-(dimethylamino)pentyl]amino]butanoate (CID 168884961) is disodium;4-[3-carboxylatopropyl-[5-(dimethylamino)pentyl]amino]butanoate.
What is the SMILES notation for disodium;4-[3-carboxylatopropyl-[5-(dimethylamino)pentyl]amino]butanoate?
The canonical SMILES for disodium;4-[3-carboxylatopropyl-[5-(dimethylamino)pentyl]amino]butanoate is CN(C)CCCCCN(CCCC(=O)[O-])CCCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;4-[3-carboxylatopropyl-[5-(dimethylamino)pentyl]amino]butanoate?
The InChIKey is KWIAPMVARKFINU-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H30N2O4.2Na/c1-16(2)10-4-3-5-11-17(12-6-8-14(18)19)13-7-9-15(20)21;;/h3-13H2,1-2H3,(H,18,19)(H,20,21);;/q;2*+1/p-2.
What are the key properties of disodium;4-[3-carboxylatopropyl-[5-(dimethylamino)pentyl]amino]butanoate?
disodium;4-[3-carboxylatopropyl-[5-(dimethylamino)pentyl]amino]butanoate has a molecular weight of 346.38 g/mol, XLogP of -6.91, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[3-carboxylatopropyl-[5-(dimethylamino)pentyl]amino]butanoate is sourced from PubChem (CID 168884961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).