9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate

C43H88N2O3 — CID 171586143

IUPAC9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate
SMILESCCCCCCCCCCCCN(O)CCCCCCCCCOC(=O)CN(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C43H88N2O3/c1-4-7-10-13-16-19-20-24-29-34-39-45(47)40-35-30-25-21-26-31-36-41-48-43(46)42-44(37-32-27-22-17-14-11-8-5-2)38-33-28-23-18-15-12-9-6-3/h47H,4-42H2,1-3H3
InChIKeyZHAPVVQNCXBUIG-UHFFFAOYSA-N
MW681.19 g/mol
LogP13.46
Rot. Bonds41

About 9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate

9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate (PubChem CID 171586143) has the molecular formula C43H88N2O3 and a molecular weight of 681.19 g/mol. Its IUPAC name is 9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate.

Molecular Properties

Compound Name9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate
PubChem CID171586143
Molecular FormulaC43H88N2O3
Molecular Weight681.19 g/mol
Exact Mass680.68
IUPAC Name9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate
SMILESCCCCCCCCCCCCN(O)CCCCCCCCCOC(=O)CN(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C43H88N2O3/c1-4-7-10-13-16-19-20-24-29-34-39-45(47)40-35-30-25-21-26-31-36-41-48-43(46)42-44(37-32-27-22-17-14-11-8-5-2)38-33-28-23-18-15-12-9-6-3/h47H,4-42H2,1-3H3
InChIKeyZHAPVVQNCXBUIG-UHFFFAOYSA-N
XLogP13.46
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.19
LogP ≤ 513.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 2-[hexyl-[2-(2-methoxyethoxy)-2-oxoethyl]amino]acetate
CID 101491584
pentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate
CID 129286608
ethyl 2-[ethyl(heptyl)amino]acetate
CID 55208036
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
2-[carboxymethyl-[2-[2-[carboxymethyl-(2-hexoxy-2-oxoethyl)amino]ethylamino]ethyl]amino]acetic acid
CID 91576215
2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid
CID 129286239
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate
CID 129286309
pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate
CID 129286273

Frequently Asked Questions

What is the IUPAC name of 9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate?
The IUPAC name of 9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate (CID 171586143) is 9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate.
What is the SMILES notation for 9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate?
The canonical SMILES for 9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate is CCCCCCCCCCCCN(O)CCCCCCCCCOC(=O)CN(CCCCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate?
The InChIKey is ZHAPVVQNCXBUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H88N2O3/c1-4-7-10-13-16-19-20-24-29-34-39-45(47)40-35-30-25-21-26-31-36-41-48-43(46)42-44(37-32-27-22-17-14-11-8-5-2)38-33-28-23-18-15-12-9-6-3/h47H,4-42H2,1-3H3.
What are the key properties of 9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate?
9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate has a molecular weight of 681.19 g/mol, XLogP of 13.46, 41 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate is sourced from PubChem (CID 171586143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).