butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol

C32H66N2O6 — CID 21332461

IUPACbutanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol
SMILESCCCCCCCCCC(O)CNCCCCCCNCC(O)CCCCCCCCC.O=C(O)CCC(=O)O
InChIInChI=1S/C28H60N2O2.C4H6O4/c1-3-5-7-9-11-13-17-21-27(31)25-29-23-19-15-16-20-24-30-26-28(32)22-18-14-12-10-8-6-4-2;5-3(6)1-2-4(7)8/h27-32H,3-26H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyKCVOHHITAJAVQH-UHFFFAOYSA-N
MW574.89 g/mol
LogP6.66
Rot. Bonds30

About butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol

butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol (PubChem CID 21332461) has the molecular formula C32H66N2O6 and a molecular weight of 574.89 g/mol. Its IUPAC name is butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol.

Molecular Properties

Compound Namebutanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol
PubChem CID21332461
Molecular FormulaC32H66N2O6
Molecular Weight574.89 g/mol
Exact Mass574.49
IUPAC Namebutanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol
SMILESCCCCCCCCCC(O)CNCCCCCCNCC(O)CCCCCCCCC.O=C(O)CCC(=O)O
InChIInChI=1S/C28H60N2O2.C4H6O4/c1-3-5-7-9-11-13-17-21-27(31)25-29-23-19-15-16-20-24-30-26-28(32)22-18-14-12-10-8-6-4-2;5-3(6)1-2-4(7)8/h27-32H,3-26H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyKCVOHHITAJAVQH-UHFFFAOYSA-N
XLogP6.66
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.89
LogP ≤ 56.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol;dihydrobromide
CID 21332373
3-hydroxy-4-(octadecylamino)butanoic acid
CID 87708231
(2R)-1-[2-[[(2R)-2-hydroxydodecyl]amino]ethylamino]dodecan-2-ol
CID 25129899
N-butylbutan-1-amine;10-hydroxyoctadecanoic acid
CID 88787428
1-(12-methyltridecylamino)undecan-2-ol
CID 87220932
1-[2-[2-[2-(2-hydroxytetradecylamino)ethylamino]ethylamino]ethylamino]tetradecan-2-ol
CID 46200429
1-(propylamino)hexadecan-2-ol
CID 88695975
1-(6-aminohexylamino)heptadecan-2-ol
CID 71383255

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol?
The IUPAC name of butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol (CID 21332461) is butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol.
What is the SMILES notation for butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol?
The canonical SMILES for butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol is CCCCCCCCCC(O)CNCCCCCCNCC(O)CCCCCCCCC.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol?
The InChIKey is KCVOHHITAJAVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60N2O2.C4H6O4/c1-3-5-7-9-11-13-17-21-27(31)25-29-23-19-15-16-20-24-30-26-28(32)22-18-14-12-10-8-6-4-2;5-3(6)1-2-4(7)8/h27-32H,3-26H2,1-2H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol?
butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol has a molecular weight of 574.89 g/mol, XLogP of 6.66, 30 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol is sourced from PubChem (CID 21332461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).