bis(4-aminodecyl) butanedioate

C24H48N2O4 — CID 175117757

IUPACbis(4-aminodecyl) butanedioate
SMILESCCCCCCC(N)CCCOC(=O)CCC(=O)OCCCC(N)CCCCCC
InChIInChI=1S/C24H48N2O4/c1-3-5-7-9-13-21(25)15-11-19-29-23(27)17-18-24(28)30-20-12-16-22(26)14-10-8-6-4-2/h21-22H,3-20,25-26H2,1-2H3
InChIKeyMNRTYFNVYLFVII-UHFFFAOYSA-N
MW428.66 g/mol
LogP5.01
Rot. Bonds21

About bis(4-aminodecyl) butanedioate

bis(4-aminodecyl) butanedioate (PubChem CID 175117757) has the molecular formula C24H48N2O4 and a molecular weight of 428.66 g/mol. Its IUPAC name is bis(4-aminodecyl) butanedioate.

Molecular Properties

Compound Namebis(4-aminodecyl) butanedioate
PubChem CID175117757
Molecular FormulaC24H48N2O4
Molecular Weight428.66 g/mol
Exact Mass428.36
IUPAC Namebis(4-aminodecyl) butanedioate
SMILESCCCCCCC(N)CCCOC(=O)CCC(=O)OCCCC(N)CCCCCC
InChIInChI=1S/C24H48N2O4/c1-3-5-7-9-13-21(25)15-11-19-29-23(27)17-18-24(28)30-20-12-16-22(26)14-10-8-6-4-2/h21-22H,3-20,25-26H2,1-2H3
InChIKeyMNRTYFNVYLFVII-UHFFFAOYSA-N
XLogP5.01
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(4-aminodecyl) butanedioate 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

4,7-diaminoheptyl undecanoate
CID 87299658
hexyl 6,11-diaminoundecanoate
CID 175415498
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-decyl 4-O-(4-methylpentyl) butanedioate
CID 91702254
butyl 3-aminooctanoate
CID 87883876
10,10-diaminodecyl decanoate
CID 151831707
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
ditetradecyl 2-aminopentanedioate
CID 14459260
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965

Frequently Asked Questions

What is the IUPAC name of bis(4-aminodecyl) butanedioate?
The IUPAC name of bis(4-aminodecyl) butanedioate (CID 175117757) is bis(4-aminodecyl) butanedioate.
What is the SMILES notation for bis(4-aminodecyl) butanedioate?
The canonical SMILES for bis(4-aminodecyl) butanedioate is CCCCCCC(N)CCCOC(=O)CCC(=O)OCCCC(N)CCCCCC.
What is the InChIKey of bis(4-aminodecyl) butanedioate?
The InChIKey is MNRTYFNVYLFVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N2O4/c1-3-5-7-9-13-21(25)15-11-19-29-23(27)17-18-24(28)30-20-12-16-22(26)14-10-8-6-4-2/h21-22H,3-20,25-26H2,1-2H3.
What are the key properties of bis(4-aminodecyl) butanedioate?
bis(4-aminodecyl) butanedioate has a molecular weight of 428.66 g/mol, XLogP of 5.01, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-aminodecyl) butanedioate is sourced from PubChem (CID 175117757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).