(1S,2S,3R,6R)-3,6-dianilinocyclohex-4-ene-1,2-diol;dihydrochloride

C18H22Cl2N2O2 — CID 3071586

IUPAC(1S,2S,3R,6R)-3,6-dianilinocyclohex-4-ene-1,2-diol;dihydrochloride
SMILESCl.Cl.O[C@@H]1[C@@H](O)[C@H](Nc2ccccc2)C=C[C@H]1Nc1ccccc1
InChIInChI=1S/C18H20N2O2.2ClH/c21-17-15(19-13-7-3-1-4-8-13)11-12-16(18(17)22)20-14-9-5-2-6-10-14;;/h1-12,15-22H;2*1H/t15-,16-,17+,18+;;/m1../s1
InChIKeyLTEOQUHDWHAEEG-IMUYSXADSA-N
MW369.29 g/mol
LogP3.08
Rot. Bonds4

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

(1S,2S,3R,6R)-3,6-dianilinocyclohex-4-ene-1,2-diol;dihydrochloride (PubChem CID 3071586) has the molecular formula C18H22Cl2N2O2 and a molecular weight of 369.29 g/mol. Its IUPAC name is (1S,2S,3R,6R)-3,6-dianilinocyclohex-4-ene-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name(1S,2S,3R,6R)-3,6-dianilinocyclohex-4-ene-1,2-diol;dihydrochloride
PubChem CID3071586
Molecular FormulaC18H22Cl2N2O2
Molecular Weight369.29 g/mol
Exact Mass368.11
IUPAC Name(1S,2S,3R,6R)-3,6-dianilinocyclohex-4-ene-1,2-diol;dihydrochloride
SMILESCl.Cl.O[C@@H]1[C@@H](O)[C@H](Nc2ccccc2)C=C[C@H]1Nc1ccccc1
InChIInChI=1S/C18H20N2O2.2ClH/c21-17-15(19-13-7-3-1-4-8-13)11-12-16(18(17)22)20-14-9-5-2-6-10-14;;/h1-12,15-22H;2*1H/t15-,16-,17+,18+;;/m1../s1
InChIKeyLTEOQUHDWHAEEG-IMUYSXADSA-N
XLogP3.08
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 53.08
H-Bond Donors ≤ 54
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-dianilinocyclohex-4-ene-1,2-diol;dihydrochloride?
The IUPAC name of (1S,2S,3R,6R)-3,6-dianilinocyclohex-4-ene-1,2-diol;dihydrochloride (CID 3071586) is (1S,2S,3R,6R)-3,6-dianilinocyclohex-4-ene-1,2-diol;dihydrochloride.
What is the SMILES notation for (1S,2S,3R,6R)-3,6-dianilinocyclohex-4-ene-1,2-diol;dihydrochloride?
The canonical SMILES for (1S,2S,3R,6R)-3,6-dianilinocyclohex-4-ene-1,2-diol;dihydrochloride is Cl.Cl.O[C@@H]1[C@@H](O)[C@H](Nc2ccccc2)C=C[C@H]1Nc1ccccc1.
What is the InChIKey of (1S,2S,3R,6R)-3,6-dianilinocyclohex-4-ene-1,2-diol;dihydrochloride?
The InChIKey is LTEOQUHDWHAEEG-IMUYSXADSA-N. The full InChI is InChI=1S/C18H20N2O2.2ClH/c21-17-15(19-13-7-3-1-4-8-13)11-12-16(18(17)22)20-14-9-5-2-6-10-14;;/h1-12,15-22H;2*1H/t15-,16-,17+,18+;;/m1../s1.
What are the key properties of (1S,2S,3R,6R)-3,6-dianilinocyclohex-4-ene-1,2-diol;dihydrochloride?
(1S,2S,3R,6R)-3,6-dianilinocyclohex-4-ene-1,2-diol;dihydrochloride has a molecular weight of 369.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6R)-3,6-dianilinocyclohex-4-ene-1,2-diol;dihydrochloride is sourced from PubChem (CID 3071586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).