1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid)

C30H64N2O8 — CID 159703654

IUPAC1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid)
SMILESCC(O)C(=O)O.CC(O)C(=O)O.CCCCCCCC(O)CNCCCCCCNCC(O)CCCCCCC
InChIInChI=1S/C24H52N2O2.2C3H6O3/c1-3-5-7-9-13-17-23(27)21-25-19-15-11-12-16-20-26-22-24(28)18-14-10-8-6-4-2;2*1-2(4)3(5)6/h23-28H,3-22H2,1-2H3;2*2,4H,1H3,(H,5,6)
InChIKeyMXXZVZLWYIUPAC-UHFFFAOYSA-N
MW580.85 g/mol
LogP4.07
Rot. Bonds25

About 1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid)

1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid) (PubChem CID 159703654) has the molecular formula C30H64N2O8 and a molecular weight of 580.85 g/mol. Its IUPAC name is 1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid).

Molecular Properties

Compound Name1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid)
PubChem CID159703654
Molecular FormulaC30H64N2O8
Molecular Weight580.85 g/mol
Exact Mass580.47
IUPAC Name1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid)
SMILESCC(O)C(=O)O.CC(O)C(=O)O.CCCCCCCC(O)CNCCCCCCNCC(O)CCCCCCC
InChIInChI=1S/C24H52N2O2.2C3H6O3/c1-3-5-7-9-13-17-23(27)21-25-19-15-11-12-16-20-26-22-24(28)18-14-10-8-6-4-2;2*1-2(4)3(5)6/h23-28H,3-22H2,1-2H3;2*2,4H,1H3,(H,5,6)
InChIKeyMXXZVZLWYIUPAC-UHFFFAOYSA-N
XLogP4.07
TPSA179.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.85
LogP ≤ 54.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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
butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol
CID 21332461
1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol;dihydrobromide
CID 21332373
1-(12-methyltridecylamino)undecan-2-ol
CID 87220932
(2R)-1-[2-[[(2R)-2-hydroxydodecyl]amino]ethylamino]dodecan-2-ol
CID 25129899
1-(propylamino)hexadecan-2-ol
CID 88695975
1-[2-[2-[2-(2-hydroxytetradecylamino)ethylamino]ethylamino]ethylamino]tetradecan-2-ol
CID 46200429
1-(6-aminohexylamino)heptadecan-2-ol
CID 71383255
3-hydroxy-4-(octadecylamino)butanoic acid
CID 87708231
1-(2-hydroxyoctadecylamino)octadecan-2-ol
CID 87182048

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid)?
The IUPAC name of 1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid) (CID 159703654) is 1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid).
What is the SMILES notation for 1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid)?
The canonical SMILES for 1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid) is CC(O)C(=O)O.CC(O)C(=O)O.CCCCCCCC(O)CNCCCCCCNCC(O)CCCCCCC.
What is the InChIKey of 1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid)?
The InChIKey is MXXZVZLWYIUPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52N2O2.2C3H6O3/c1-3-5-7-9-13-17-23(27)21-25-19-15-11-12-16-20-26-22-24(28)18-14-10-8-6-4-2;2*1-2(4)3(5)6/h23-28H,3-22H2,1-2H3;2*2,4H,1H3,(H,5,6).
What are the key properties of 1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid)?
1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid) has a molecular weight of 580.85 g/mol, XLogP of 4.07, 25 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid) is sourced from PubChem (CID 159703654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).