bis(1-aminodecyl) oxalate

C22H44N2O4 — CID 174693733

IUPACbis(1-aminodecyl) oxalate
SMILESCCCCCCCCCC(N)OC(=O)C(=O)OC(N)CCCCCCCCC
InChIInChI=1S/C22H44N2O4/c1-3-5-7-9-11-13-15-17-19(23)27-21(25)22(26)28-20(24)18-16-14-12-10-8-6-4-2/h19-20H,3-18,23-24H2,1-2H3
InChIKeyQMEVSQVBMUQIJH-UHFFFAOYSA-N
MW400.60 g/mol
LogP4.92
Rot. Bonds18

About bis(1-aminodecyl) oxalate

bis(1-aminodecyl) oxalate (PubChem CID 174693733) has the molecular formula C22H44N2O4 and a molecular weight of 400.60 g/mol. Its IUPAC name is bis(1-aminodecyl) oxalate.

Molecular Properties

Compound Namebis(1-aminodecyl) oxalate
PubChem CID174693733
Molecular FormulaC22H44N2O4
Molecular Weight400.60 g/mol
Exact Mass400.33
IUPAC Namebis(1-aminodecyl) oxalate
SMILESCCCCCCCCCC(N)OC(=O)C(=O)OC(N)CCCCCCCCC
InChIInChI=1S/C22H44N2O4/c1-3-5-7-9-11-13-15-17-19(23)27-21(25)22(26)28-20(24)18-16-14-12-10-8-6-4-2/h19-20H,3-18,23-24H2,1-2H3
InChIKeyQMEVSQVBMUQIJH-UHFFFAOYSA-N
XLogP4.92
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

sodium;1,6-diaminohexyl icosanoate;hydride
CID 174649698
dipropan-2-yl 2-octylpropanedioate
CID 18370785
propan-2-yl 2-pentyloctanoate
CID 130235852
1-aminohexyl (2R)-2-amino-3-ethylsulfanylpropanoate;hydrochloride
CID 88724618
tris(1-aminohexyl) phosphite
CID 87256127
O-(1-aminoheptyl)hydroxylamine
CID 89080647
1-aminooctadecyl nitrate
CID 174904114
icosan-9-yl 2-aminopropanoate
CID 18625140
1-aminododecyl nitrate
CID 174374802
pentadecan-8-yl (2R)-2-aminopropanoate
CID 174065713
(1-amino-6-methylheptyl) pentanoate
CID 174993094
1,3-diaminopropyl icosanoate
CID 87547783

Frequently Asked Questions

What is the IUPAC name of bis(1-aminodecyl) oxalate?
The IUPAC name of bis(1-aminodecyl) oxalate (CID 174693733) is bis(1-aminodecyl) oxalate.
What is the SMILES notation for bis(1-aminodecyl) oxalate?
The canonical SMILES for bis(1-aminodecyl) oxalate is CCCCCCCCCC(N)OC(=O)C(=O)OC(N)CCCCCCCCC.
What is the InChIKey of bis(1-aminodecyl) oxalate?
The InChIKey is QMEVSQVBMUQIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O4/c1-3-5-7-9-11-13-15-17-19(23)27-21(25)22(26)28-20(24)18-16-14-12-10-8-6-4-2/h19-20H,3-18,23-24H2,1-2H3.
What are the key properties of bis(1-aminodecyl) oxalate?
bis(1-aminodecyl) oxalate has a molecular weight of 400.60 g/mol, XLogP of 4.92, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-aminodecyl) oxalate is sourced from PubChem (CID 174693733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).