(E)-2,5-dihydroxyhexylidene(hydroxy)azanium;ethane

C8H20NO3+ — CID 143593952

IUPAC(E)-2,5-dihydroxyhexylidene(hydroxy)azanium;ethane
SMILESCC.CC(O)CCC(O)/C=[NH+]/O
InChIInChI=1S/C6H13NO3.C2H6/c1-5(8)2-3-6(9)4-7-10;1-2/h4-6,8-10H,2-3H2,1H3;1-2H3/p+1/b7-4+;
InChIKeyHALIKECBFHAELS-KQGICBIGSA-O
MW178.25 g/mol
LogP-0.92
Rot. Bonds4

About (E)-2,5-dihydroxyhexylidene(hydroxy)azanium;ethane

(E)-2,5-dihydroxyhexylidene(hydroxy)azanium;ethane (PubChem CID 143593952) has the molecular formula C8H20NO3+ and a molecular weight of 178.25 g/mol. Its IUPAC name is (E)-2,5-dihydroxyhexylidene(hydroxy)azanium;ethane.

Molecular Properties

Compound Name(E)-2,5-dihydroxyhexylidene(hydroxy)azanium;ethane
PubChem CID143593952
Molecular FormulaC8H20NO3+
Molecular Weight178.25 g/mol
Exact Mass178.14
IUPAC Name(E)-2,5-dihydroxyhexylidene(hydroxy)azanium;ethane
SMILESCC.CC(O)CCC(O)/C=[NH+]/O
InChIInChI=1S/C6H13NO3.C2H6/c1-5(8)2-3-6(9)4-7-10;1-2/h4-6,8-10H,2-3H2,1H3;1-2H3/p+1/b7-4+;
InChIKeyHALIKECBFHAELS-KQGICBIGSA-O
XLogP-0.92
TPSA74.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;hexane-2,5-diol
CID 143963822
ethane;5-methylhexan-2-ol
CID 144624886
pentadecane-2,5,8,11,14-pentol
CID 175190041
(E,5R,8R)-5,8-dihydroxynon-3-en-2-one
CID 10866796
(5R)-5-aminohexan-2-ol
CID 144692574
acetic acid;hexane-2,5-diol
CID 71365730
(2Z,4E,6R,9R)-6,9-dihydroxydeca-2,4-dienoic acid
CID 139589661
hexanedioic acid;hexane-2,5-diol
CID 160536258
2,8-dihydroxynonan-5-one
CID 174799972
(2R)-pentan-2-ol
CID 7014876
butane-1,3-diol
CID 159666523
5-hydroxy-2-propan-2-ylhexanal
CID 59012674

Frequently Asked Questions

What is the IUPAC name of (E)-2,5-dihydroxyhexylidene(hydroxy)azanium;ethane?
The IUPAC name of (E)-2,5-dihydroxyhexylidene(hydroxy)azanium;ethane (CID 143593952) is (E)-2,5-dihydroxyhexylidene(hydroxy)azanium;ethane.
What is the SMILES notation for (E)-2,5-dihydroxyhexylidene(hydroxy)azanium;ethane?
The canonical SMILES for (E)-2,5-dihydroxyhexylidene(hydroxy)azanium;ethane is CC.CC(O)CCC(O)/C=[NH+]/O.
What is the InChIKey of (E)-2,5-dihydroxyhexylidene(hydroxy)azanium;ethane?
The InChIKey is HALIKECBFHAELS-KQGICBIGSA-O. The full InChI is InChI=1S/C6H13NO3.C2H6/c1-5(8)2-3-6(9)4-7-10;1-2/h4-6,8-10H,2-3H2,1H3;1-2H3/p+1/b7-4+;.
What are the key properties of (E)-2,5-dihydroxyhexylidene(hydroxy)azanium;ethane?
(E)-2,5-dihydroxyhexylidene(hydroxy)azanium;ethane has a molecular weight of 178.25 g/mol, XLogP of -0.92, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,5-dihydroxyhexylidene(hydroxy)azanium;ethane is sourced from PubChem (CID 143593952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).