(1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol;dihydrochloride

C14H30Cl2N2O2 — CID 3071580

IUPAC(1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol;dihydrochloride
SMILESCCN(CC)[C@@H]1C=C[C@@H](N(CC)CC)[C@H](O)[C@H]1O.Cl.Cl
InChIInChI=1S/C14H28N2O2.2ClH/c1-5-15(6-2)11-9-10-12(14(18)13(11)17)16(7-3)8-4;;/h9-14,17-18H,5-8H2,1-4H3;2*1H/t11-,12-,13+,14+;;/m1../s1
InChIKeyYVKSMWJOZJZYEO-PYOUUUKNSA-N
MW329.31 g/mol
LogP1.54
Rot. Bonds6

About (1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol;dihydrochloride

(1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol;dihydrochloride (PubChem CID 3071580) has the molecular formula C14H30Cl2N2O2 and a molecular weight of 329.31 g/mol. Its IUPAC name is (1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name(1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol;dihydrochloride
PubChem CID3071580
Molecular FormulaC14H30Cl2N2O2
Molecular Weight329.31 g/mol
Exact Mass328.17
IUPAC Name(1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol;dihydrochloride
SMILESCCN(CC)[C@@H]1C=C[C@@H](N(CC)CC)[C@H](O)[C@H]1O.Cl.Cl
InChIInChI=1S/C14H28N2O2.2ClH/c1-5-15(6-2)11-9-10-12(14(18)13(11)17)16(7-3)8-4;;/h9-14,17-18H,5-8H2,1-4H3;2*1H/t11-,12-,13+,14+;;/m1../s1
InChIKeyYVKSMWJOZJZYEO-PYOUUUKNSA-N
XLogP1.54
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol;dihydrochloride?
The IUPAC name of (1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol;dihydrochloride (CID 3071580) is (1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol;dihydrochloride.
What is the SMILES notation for (1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol;dihydrochloride?
The canonical SMILES for (1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol;dihydrochloride is CCN(CC)[C@@H]1C=C[C@@H](N(CC)CC)[C@H](O)[C@H]1O.Cl.Cl.
What is the InChIKey of (1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol;dihydrochloride?
The InChIKey is YVKSMWJOZJZYEO-PYOUUUKNSA-N. The full InChI is InChI=1S/C14H28N2O2.2ClH/c1-5-15(6-2)11-9-10-12(14(18)13(11)17)16(7-3)8-4;;/h9-14,17-18H,5-8H2,1-4H3;2*1H/t11-,12-,13+,14+;;/m1../s1.
What are the key properties of (1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol;dihydrochloride?
(1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol;dihydrochloride has a molecular weight of 329.31 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol;dihydrochloride is sourced from PubChem (CID 3071580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).