3-[3-(6-aminohexylamino)-2-hydroxypropyl]-2,2-dimethylundecanoic acid

C22H46N2O3 — CID 88520539

IUPAC3-[3-(6-aminohexylamino)-2-hydroxypropyl]-2,2-dimethylundecanoic acid
SMILESCCCCCCCCC(CC(O)CNCCCCCCN)C(C)(C)C(=O)O
InChIInChI=1S/C22H46N2O3/c1-4-5-6-7-8-11-14-19(22(2,3)21(26)27)17-20(25)18-24-16-13-10-9-12-15-23/h19-20,24-25H,4-18,23H2,1-3H3,(H,26,27)
InChIKeyRHQQRURLAOQCEH-UHFFFAOYSA-N
MW386.62 g/mol
LogP4.32
Rot. Bonds19

About 3-[3-(6-aminohexylamino)-2-hydroxypropyl]-2,2-dimethylundecanoic acid

3-[3-(6-aminohexylamino)-2-hydroxypropyl]-2,2-dimethylundecanoic acid (PubChem CID 88520539) has the molecular formula C22H46N2O3 and a molecular weight of 386.62 g/mol. Its IUPAC name is 3-[3-(6-aminohexylamino)-2-hydroxypropyl]-2,2-dimethylundecanoic acid.

Molecular Properties

Compound Name3-[3-(6-aminohexylamino)-2-hydroxypropyl]-2,2-dimethylundecanoic acid
PubChem CID88520539
Molecular FormulaC22H46N2O3
Molecular Weight386.62 g/mol
Exact Mass386.35
IUPAC Name3-[3-(6-aminohexylamino)-2-hydroxypropyl]-2,2-dimethylundecanoic acid
SMILESCCCCCCCCC(CC(O)CNCCCCCCN)C(C)(C)C(=O)O
InChIInChI=1S/C22H46N2O3/c1-4-5-6-7-8-11-14-19(22(2,3)21(26)27)17-20(25)18-24-16-13-10-9-12-15-23/h19-20,24-25H,4-18,23H2,1-3H3,(H,26,27)
InChIKeyRHQQRURLAOQCEH-UHFFFAOYSA-N
XLogP4.32
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.62
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-aminohexylamino)heptadecan-2-ol
CID 71383255
1-(2-aminoethylamino)-3-(dodecylamino)propan-2-ol
CID 155255098
azane;3-decyl-2,2-dimethyltridecanoic acid
CID 175058079
[19-amino-20-[[4-(3-aminopropylamino)butylamino]methyl]octatriacontan-19-yl]-(2,3-dihydroxypropyl)carbamic acid
CID 175604623
N'-[2-(1,1-diethoxyethyl)decyl]hexane-1,6-diamine
CID 150619896
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
butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol
CID 21332461
3-hydroxy-4-(octadecylamino)butanoic acid
CID 87708231
1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol;dihydrobromide
CID 21332373

Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-aminohexylamino)-2-hydroxypropyl]-2,2-dimethylundecanoic acid?
The IUPAC name of 3-[3-(6-aminohexylamino)-2-hydroxypropyl]-2,2-dimethylundecanoic acid (CID 88520539) is 3-[3-(6-aminohexylamino)-2-hydroxypropyl]-2,2-dimethylundecanoic acid.
What is the SMILES notation for 3-[3-(6-aminohexylamino)-2-hydroxypropyl]-2,2-dimethylundecanoic acid?
The canonical SMILES for 3-[3-(6-aminohexylamino)-2-hydroxypropyl]-2,2-dimethylundecanoic acid is CCCCCCCCC(CC(O)CNCCCCCCN)C(C)(C)C(=O)O.
What is the InChIKey of 3-[3-(6-aminohexylamino)-2-hydroxypropyl]-2,2-dimethylundecanoic acid?
The InChIKey is RHQQRURLAOQCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2O3/c1-4-5-6-7-8-11-14-19(22(2,3)21(26)27)17-20(25)18-24-16-13-10-9-12-15-23/h19-20,24-25H,4-18,23H2,1-3H3,(H,26,27).
What are the key properties of 3-[3-(6-aminohexylamino)-2-hydroxypropyl]-2,2-dimethylundecanoic acid?
3-[3-(6-aminohexylamino)-2-hydroxypropyl]-2,2-dimethylundecanoic acid has a molecular weight of 386.62 g/mol, XLogP of 4.32, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-aminohexylamino)-2-hydroxypropyl]-2,2-dimethylundecanoic acid is sourced from PubChem (CID 88520539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).