2-[6-[decyl(3-hydroxypropyl)amino]hexyl]propanedioic acid

C22H43NO5 — CID 175979661

IUPAC2-[6-[decyl(3-hydroxypropyl)amino]hexyl]propanedioic acid
SMILESCCCCCCCCCCN(CCCO)CCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C22H43NO5/c1-2-3-4-5-6-7-9-12-16-23(18-14-19-24)17-13-10-8-11-15-20(21(25)26)22(27)28/h20,24H,2-19H2,1H3,(H,25,26)(H,27,28)
InChIKeyZXXSMPDQSMFRAS-UHFFFAOYSA-N
MW401.59 g/mol
LogP4.55
Rot. Bonds21

About 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]propanedioic acid

2-[6-[decyl(3-hydroxypropyl)amino]hexyl]propanedioic acid (PubChem CID 175979661) has the molecular formula C22H43NO5 and a molecular weight of 401.59 g/mol. Its IUPAC name is 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]propanedioic acid.

Molecular Properties

Compound Name2-[6-[decyl(3-hydroxypropyl)amino]hexyl]propanedioic acid
PubChem CID175979661
Molecular FormulaC22H43NO5
Molecular Weight401.59 g/mol
Exact Mass401.31
IUPAC Name2-[6-[decyl(3-hydroxypropyl)amino]hexyl]propanedioic acid
SMILESCCCCCCCCCCN(CCCO)CCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C22H43NO5/c1-2-3-4-5-6-7-9-12-16-23(18-14-19-24)17-13-10-8-11-15-20(21(25)26)22(27)28/h20,24H,2-19H2,1H3,(H,25,26)(H,27,28)
InChIKeyZXXSMPDQSMFRAS-UHFFFAOYSA-N
XLogP4.55
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-decylpropanedioic acid;ethane-1,2-diol
CID 174702974
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
3-[3-hydroxypropyl(icosyl)amino]propan-1-ol
CID 87327688
2-icosylpropanedioic acid
CID 11582738
2-[4-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]butyl]heptanoic acid
CID 129286366
bis(2-aminoethanol);2-undecylpropanedioic acid
CID 173051434
calcium;2-dodecylpropanedioic acid;hydride
CID 174967778
3-[decyl(propyl)amino]propan-1-ol
CID 13122229
3-[hexyl(2-hydroxyethyl)amino]propan-1-ol
CID 138077793
magnesium;2-decylpropanedioic acid;hydride
CID 174968780
11-[dodecyl(11-hydroxyundecyl)amino]undecan-1-ol
CID 102118011

Frequently Asked Questions

What is the IUPAC name of 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]propanedioic acid?
The IUPAC name of 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]propanedioic acid (CID 175979661) is 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]propanedioic acid.
What is the SMILES notation for 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]propanedioic acid?
The canonical SMILES for 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]propanedioic acid is CCCCCCCCCCN(CCCO)CCCCCCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]propanedioic acid?
The InChIKey is ZXXSMPDQSMFRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO5/c1-2-3-4-5-6-7-9-12-16-23(18-14-19-24)17-13-10-8-11-15-20(21(25)26)22(27)28/h20,24H,2-19H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]propanedioic acid?
2-[6-[decyl(3-hydroxypropyl)amino]hexyl]propanedioic acid has a molecular weight of 401.59 g/mol, XLogP of 4.55, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]propanedioic acid is sourced from PubChem (CID 175979661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).