disodium;N'-pentylethane-1,2-diamine;propanoate

C13H28N2Na2O4 — CID 174680589

IUPACdisodium;N'-pentylethane-1,2-diamine;propanoate
SMILESCCC(=O)[O-].CCC(=O)[O-].CCCCCNCCN.[Na+].[Na+]
InChIInChI=1S/C7H18N2.2C3H6O2.2Na/c1-2-3-4-6-9-7-5-8;2*1-2-3(4)5;;/h9H,2-8H2,1H3;2*2H2,1H3,(H,4,5);;/q;;;2*+1/p-2
InChIKeyNATNEELLWVZLKT-UHFFFAOYSA-L
MW322.36 g/mol
LogP-6.97
Rot. Bonds8

About disodium;N'-pentylethane-1,2-diamine;propanoate

disodium;N'-pentylethane-1,2-diamine;propanoate (PubChem CID 174680589) has the molecular formula C13H28N2Na2O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is disodium;N'-pentylethane-1,2-diamine;propanoate.

Molecular Properties

Compound Namedisodium;N'-pentylethane-1,2-diamine;propanoate
PubChem CID174680589
Molecular FormulaC13H28N2Na2O4
Molecular Weight322.36 g/mol
Exact Mass322.18
IUPAC Namedisodium;N'-pentylethane-1,2-diamine;propanoate
SMILESCCC(=O)[O-].CCC(=O)[O-].CCCCCNCCN.[Na+].[Na+]
InChIInChI=1S/C7H18N2.2C3H6O2.2Na/c1-2-3-4-6-9-7-5-8;2*1-2-3(4)5;;/h9H,2-8H2,1H3;2*2H2,1H3,(H,4,5);;/q;;;2*+1/p-2
InChIKeyNATNEELLWVZLKT-UHFFFAOYSA-L
XLogP-6.97
TPSA118.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 5-6.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-docosylethane-1,2-diamine
CID 18783196
N'-henicosylethane-1,2-diamine
CID 22930907
pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate
CID 173203921
N'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine
CID 88704371
N'-(2-aminoethyl)ethane-1,2-diamine;cobalt(2+);acetate
CID 23344028
N'-[2-(6-aminohexylamino)ethyl]hexane-1,6-diamine;azane;platinum;bis(tetradecanoate)
CID 24969473
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)
CID 173077422
azanium;N'-(2-aminoethyl)ethane-1,2-diamine;iron(4+);pentaacetate
CID 157360906
N-hexylhexan-1-amine;propan-1-amine
CID 87675299
N'-docosylethane-1,2-diamine;ethoxyperoxyethane;propanoic acid
CID 175015649
2-aminoethanol;N-octyloctan-1-amine
CID 158421885
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate
CID 158309087

Frequently Asked Questions

What is the IUPAC name of disodium;N'-pentylethane-1,2-diamine;propanoate?
The IUPAC name of disodium;N'-pentylethane-1,2-diamine;propanoate (CID 174680589) is disodium;N'-pentylethane-1,2-diamine;propanoate.
What is the SMILES notation for disodium;N'-pentylethane-1,2-diamine;propanoate?
The canonical SMILES for disodium;N'-pentylethane-1,2-diamine;propanoate is CCC(=O)[O-].CCC(=O)[O-].CCCCCNCCN.[Na+].[Na+].
What is the InChIKey of disodium;N'-pentylethane-1,2-diamine;propanoate?
The InChIKey is NATNEELLWVZLKT-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H18N2.2C3H6O2.2Na/c1-2-3-4-6-9-7-5-8;2*1-2-3(4)5;;/h9H,2-8H2,1H3;2*2H2,1H3,(H,4,5);;/q;;;2*+1/p-2.
What are the key properties of disodium;N'-pentylethane-1,2-diamine;propanoate?
disodium;N'-pentylethane-1,2-diamine;propanoate has a molecular weight of 322.36 g/mol, XLogP of -6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N'-pentylethane-1,2-diamine;propanoate is sourced from PubChem (CID 174680589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).