(2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol

C24H54N2O10 — CID 159342301

IUPAC(2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol
SMILESCCCCCCNCC(O)C(O)C(O)C(O)CO.CCCCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/2C12H27NO5/c2*1-2-3-4-5-6-13-7-9(15)11(17)12(18)10(16)8-14/h2*9-18H,2-8H2,1H3/t9-,10+,11+,12+;/m0./s1
InChIKeyLGHBPBYSZQWWPJ-YLDWUBEVSA-N
MW530.70 g/mol
LogP-2.82
Rot. Bonds22

About (2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol (PubChem CID 159342301) has the molecular formula C24H54N2O10 and a molecular weight of 530.70 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol
PubChem CID159342301
Molecular FormulaC24H54N2O10
Molecular Weight530.70 g/mol
Exact Mass530.38
IUPAC Name(2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol
SMILESCCCCCCNCC(O)C(O)C(O)C(O)CO.CCCCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/2C12H27NO5/c2*1-2-3-4-5-6-13-7-9(15)11(17)12(18)10(16)8-14/h2*9-18H,2-8H2,1H3/t9-,10+,11+,12+;/m0./s1
InChIKeyLGHBPBYSZQWWPJ-YLDWUBEVSA-N
XLogP-2.82
TPSA226.36 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 5-2.82
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-6-(tetradecylamino)hexane-1,2,3,4,5-pentol
CID 154326806
(2S,3S,4S,5R)-6-(butylamino)hexane-1,2,3,4,5-pentol
CID 16738764
(2R,3R,4R,5S)-6-(19-hydroxynonadecylamino)hexane-1,2,3,4,5-pentol
CID 139633655
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
4-(icosylamino)-2-(nonadecylamino)butane-1,3-diol
CID 88682838
(2R)-3-(dodecylamino)propane-1,2-diol
CID 98095014
(2S)-3-(dodecylamino)propane-1,2-diol
CID 98095013
(2R,3R,4R,5S)-6-[3-(diethylamino)propylamino]hexane-1,2,3,4,5-pentol
CID 22797316
2-(hexadecylamino)ethane-1,1-diol
CID 87604065
2-(pentacosylamino)ethane-1,1-diol
CID 87068456
hexane-1,2,3,4,5,6-hexol;octacosan-1-ol
CID 174529828
3-(heptylamino)-2-methylpropan-1-ol
CID 65031965

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol (CID 159342301) is (2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol is CCCCCCNCC(O)C(O)C(O)C(O)CO.CCCCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is LGHBPBYSZQWWPJ-YLDWUBEVSA-N. The full InChI is InChI=1S/2C12H27NO5/c2*1-2-3-4-5-6-13-7-9(15)11(17)12(18)10(16)8-14/h2*9-18H,2-8H2,1H3/t9-,10+,11+,12+;/m0./s1.
What are the key properties of (2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 530.70 g/mol, XLogP of -2.82, 22 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 159342301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).