bis(3-aminopropyl) hexadecanedioate

C22H44N2O4 — CID 100956713

IUPACbis(3-aminopropyl) hexadecanedioate
SMILESNCCCOC(=O)CCCCCCCCCCCCCCC(=O)OCCCN
InChIInChI=1S/C22H44N2O4/c23-17-13-19-27-21(25)15-11-9-7-5-3-1-2-4-6-8-10-12-16-22(26)28-20-14-18-24/h1-20,23-24H2
InChIKeyNABKPUMUUGVZDU-UHFFFAOYSA-N
MW400.60 g/mol
LogP4.23
Rot. Bonds21

About bis(3-aminopropyl) hexadecanedioate

bis(3-aminopropyl) hexadecanedioate (PubChem CID 100956713) has the molecular formula C22H44N2O4 and a molecular weight of 400.60 g/mol. Its IUPAC name is bis(3-aminopropyl) hexadecanedioate.

Molecular Properties

Compound Namebis(3-aminopropyl) hexadecanedioate
PubChem CID100956713
Molecular FormulaC22H44N2O4
Molecular Weight400.60 g/mol
Exact Mass400.33
IUPAC Namebis(3-aminopropyl) hexadecanedioate
SMILESNCCCOC(=O)CCCCCCCCCCCCCCC(=O)OCCCN
InChIInChI=1S/C22H44N2O4/c23-17-13-19-27-21(25)15-11-9-7-5-3-1-2-4-6-8-10-12-16-22(26)28-20-14-18-24/h1-20,23-24H2
InChIKeyNABKPUMUUGVZDU-UHFFFAOYSA-N
XLogP4.23
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 54.23
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

butyl 7-aminoheptanoate
CID 20502898
pentyl 7-aminoheptanoate
CID 61304511
4-aminobutyl octadecanoate
CID 57169146
4-aminobutyl decanoate
CID 57039982
dodecyl 4-aminobutanoate
CID 71385737
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
dibutyl heptadecanedioate
CID 87117348
bis(4-hydroxybutyl) octanedioate
CID 58519863
8-bromooctyl 7-bromoheptanoate
CID 102434527
6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate
CID 20500750
18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649

Frequently Asked Questions

What is the IUPAC name of bis(3-aminopropyl) hexadecanedioate?
The IUPAC name of bis(3-aminopropyl) hexadecanedioate (CID 100956713) is bis(3-aminopropyl) hexadecanedioate.
What is the SMILES notation for bis(3-aminopropyl) hexadecanedioate?
The canonical SMILES for bis(3-aminopropyl) hexadecanedioate is NCCCOC(=O)CCCCCCCCCCCCCCC(=O)OCCCN.
What is the InChIKey of bis(3-aminopropyl) hexadecanedioate?
The InChIKey is NABKPUMUUGVZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O4/c23-17-13-19-27-21(25)15-11-9-7-5-3-1-2-4-6-8-10-12-16-22(26)28-20-14-18-24/h1-20,23-24H2.
What are the key properties of bis(3-aminopropyl) hexadecanedioate?
bis(3-aminopropyl) hexadecanedioate has a molecular weight of 400.60 g/mol, XLogP of 4.23, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-aminopropyl) hexadecanedioate is sourced from PubChem (CID 100956713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).