[3-(5-aminohexylamino)-2-hydroxypropyl] 2,2-dimethylundecanoate

C22H46N2O3 — CID 57084679

IUPAC[3-(5-aminohexylamino)-2-hydroxypropyl] 2,2-dimethylundecanoate
SMILESCCCCCCCCCC(C)(C)C(=O)OCC(O)CNCCCCC(C)N
InChIInChI=1S/C22H46N2O3/c1-5-6-7-8-9-10-12-15-22(3,4)21(26)27-18-20(25)17-24-16-13-11-14-19(2)23/h19-20,24-25H,5-18,23H2,1-4H3
InChIKeyQLUJVKXLHGIYCF-UHFFFAOYSA-N
MW386.62 g/mol
LogP4.16
Rot. Bonds18

About [3-(5-aminohexylamino)-2-hydroxypropyl] 2,2-dimethylundecanoate

[3-(5-aminohexylamino)-2-hydroxypropyl] 2,2-dimethylundecanoate (PubChem CID 57084679) has the molecular formula C22H46N2O3 and a molecular weight of 386.62 g/mol. Its IUPAC name is [3-(5-aminohexylamino)-2-hydroxypropyl] 2,2-dimethylundecanoate.

Molecular Properties

Compound Name[3-(5-aminohexylamino)-2-hydroxypropyl] 2,2-dimethylundecanoate
PubChem CID57084679
Molecular FormulaC22H46N2O3
Molecular Weight386.62 g/mol
Exact Mass386.35
IUPAC Name[3-(5-aminohexylamino)-2-hydroxypropyl] 2,2-dimethylundecanoate
SMILESCCCCCCCCCC(C)(C)C(=O)OCC(O)CNCCCCC(C)N
InChIInChI=1S/C22H46N2O3/c1-5-6-7-8-9-10-12-15-22(3,4)21(26)27-18-20(25)17-24-16-13-11-14-19(2)23/h19-20,24-25H,5-18,23H2,1-4H3
InChIKeyQLUJVKXLHGIYCF-UHFFFAOYSA-N
XLogP4.16
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.62
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 169321403
[3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate
CID 59440017
2-methylpropyl 2,2-dimethylheptanoate
CID 58096950
[3-(2-aminoethylamino)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 153430114
[3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate
CID 91226065
pentyl 11-amino-2,2,12-trimethyltridecanoate
CID 20518074
1-[6-(2-hydroxytetradecylamino)hexylamino]tetradecan-2-ol
CID 21332395
1-(hexadecylamino)undecan-2-ol
CID 50915787
1-[7-(2-hydroxyheptylamino)heptylamino]heptan-2-ol
CID 21332422
1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid)
CID 159703654
phosphanyl 2,2-dimethyl-8-(pentylamino)octanoate
CID 126724265
(2S)-2-amino-6-[(3-dodecoxy-2-hydroxypropyl)amino]hexanoic acid;hydrochloride
CID 18392215

Frequently Asked Questions

What is the IUPAC name of [3-(5-aminohexylamino)-2-hydroxypropyl] 2,2-dimethylundecanoate?
The IUPAC name of [3-(5-aminohexylamino)-2-hydroxypropyl] 2,2-dimethylundecanoate (CID 57084679) is [3-(5-aminohexylamino)-2-hydroxypropyl] 2,2-dimethylundecanoate.
What is the SMILES notation for [3-(5-aminohexylamino)-2-hydroxypropyl] 2,2-dimethylundecanoate?
The canonical SMILES for [3-(5-aminohexylamino)-2-hydroxypropyl] 2,2-dimethylundecanoate is CCCCCCCCCC(C)(C)C(=O)OCC(O)CNCCCCC(C)N.
What is the InChIKey of [3-(5-aminohexylamino)-2-hydroxypropyl] 2,2-dimethylundecanoate?
The InChIKey is QLUJVKXLHGIYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2O3/c1-5-6-7-8-9-10-12-15-22(3,4)21(26)27-18-20(25)17-24-16-13-11-14-19(2)23/h19-20,24-25H,5-18,23H2,1-4H3.
What are the key properties of [3-(5-aminohexylamino)-2-hydroxypropyl] 2,2-dimethylundecanoate?
[3-(5-aminohexylamino)-2-hydroxypropyl] 2,2-dimethylundecanoate has a molecular weight of 386.62 g/mol, XLogP of 4.16, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-aminohexylamino)-2-hydroxypropyl] 2,2-dimethylundecanoate is sourced from PubChem (CID 57084679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).