(1R,3S,4R,6S)-4,6-bis(methylamino)cyclohexane-1,2,3,5-tetrol;dihydrochloride

C8H20Cl2N2O4 — CID 129011902

IUPAC(1R,3S,4R,6S)-4,6-bis(methylamino)cyclohexane-1,2,3,5-tetrol;dihydrochloride
SMILESCN[C@@H]1C(O)[C@H](NC)[C@@H](O)C(O)[C@H]1O.Cl.Cl
InChIInChI=1S/C8H18N2O4.2ClH/c1-9-3-5(11)4(10-2)7(13)8(14)6(3)12;;/h3-14H,1-2H3;2*1H/t3-,4+,5?,6+,7-,8?;;
InChIKeyFBEYLEBLKPGEJY-PZTBLVBHSA-N
MW279.16 g/mol
LogP-2.54
Rot. Bonds2

About (1R,3S,4R,6S)-4,6-bis(methylamino)cyclohexane-1,2,3,5-tetrol;dihydrochloride

(1R,3S,4R,6S)-4,6-bis(methylamino)cyclohexane-1,2,3,5-tetrol;dihydrochloride (PubChem CID 129011902) has the molecular formula C8H20Cl2N2O4 and a molecular weight of 279.16 g/mol. Its IUPAC name is (1R,3S,4R,6S)-4,6-bis(methylamino)cyclohexane-1,2,3,5-tetrol;dihydrochloride.

Molecular Properties

Compound Name(1R,3S,4R,6S)-4,6-bis(methylamino)cyclohexane-1,2,3,5-tetrol;dihydrochloride
PubChem CID129011902
Molecular FormulaC8H20Cl2N2O4
Molecular Weight279.16 g/mol
Exact Mass278.08
IUPAC Name(1R,3S,4R,6S)-4,6-bis(methylamino)cyclohexane-1,2,3,5-tetrol;dihydrochloride
SMILESCN[C@@H]1C(O)[C@H](NC)[C@@H](O)C(O)[C@H]1O.Cl.Cl
InChIInChI=1S/C8H18N2O4.2ClH/c1-9-3-5(11)4(10-2)7(13)8(14)6(3)12;;/h3-14H,1-2H3;2*1H/t3-,4+,5?,6+,7-,8?;;
InChIKeyFBEYLEBLKPGEJY-PZTBLVBHSA-N
XLogP-2.54
TPSA104.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.16
LogP ≤ 5-2.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4R,6S)-4,6-bis(methylamino)cyclohexane-1,2,3,5-tetrol;dihydrochloride with MolForge

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Related Compounds

3-(methylamino)cyclohexan-1-ol;hydrochloride
CID 138108510
(3aR,6aS)-5-(methylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;hydrochloride
CID 154919470
3-(methylamino)cyclopentan-1-ol;hydrochloride
CID 162422237
(3S)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 148734988
(6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 163828593
5-(methylamino)cyclohexane-1,3-diol
CID 69462878
trans-(1R,2R)-2-(methylamino)cyclopentan-1-ol;hydrochloride
CID 155904143
(2S,3S,4R,5S,6S)-2-methyl-6-(methylamino)oxane-3,4,5-triol
CID 145158354
5-amino-3-(methylamino)oxolane-2,4-diol
CID 123760339
(1S,2S,3R,4R,6R)-6-amino-4-methoxy-3-(methylamino)cyclohexane-1,2-diol
CID 129322048
(2R,3S,4R,5R,6R)-6-amino-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol
CID 90657093
3,5-dihydroxy-4-(methylamino)oxolane-2-carbaldehyde;4,5-dihydroxy-3-(methylamino)oxolane-2-carbaldehyde;3,4,6-trihydroxy-5-(methylamino)oxane-2-carbaldehyde;3,5,6-trihydroxy-4-(methylamino)oxane-2-carbaldehyde;4,5,6-trihydroxy-3-(methylamino)oxane-2-carbaldehyde
CID 167712723

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,6S)-4,6-bis(methylamino)cyclohexane-1,2,3,5-tetrol;dihydrochloride?
The IUPAC name of (1R,3S,4R,6S)-4,6-bis(methylamino)cyclohexane-1,2,3,5-tetrol;dihydrochloride (CID 129011902) is (1R,3S,4R,6S)-4,6-bis(methylamino)cyclohexane-1,2,3,5-tetrol;dihydrochloride.
What is the SMILES notation for (1R,3S,4R,6S)-4,6-bis(methylamino)cyclohexane-1,2,3,5-tetrol;dihydrochloride?
The canonical SMILES for (1R,3S,4R,6S)-4,6-bis(methylamino)cyclohexane-1,2,3,5-tetrol;dihydrochloride is CN[C@@H]1C(O)[C@H](NC)[C@@H](O)C(O)[C@H]1O.Cl.Cl.
What is the InChIKey of (1R,3S,4R,6S)-4,6-bis(methylamino)cyclohexane-1,2,3,5-tetrol;dihydrochloride?
The InChIKey is FBEYLEBLKPGEJY-PZTBLVBHSA-N. The full InChI is InChI=1S/C8H18N2O4.2ClH/c1-9-3-5(11)4(10-2)7(13)8(14)6(3)12;;/h3-14H,1-2H3;2*1H/t3-,4+,5?,6+,7-,8?;;.
What are the key properties of (1R,3S,4R,6S)-4,6-bis(methylamino)cyclohexane-1,2,3,5-tetrol;dihydrochloride?
(1R,3S,4R,6S)-4,6-bis(methylamino)cyclohexane-1,2,3,5-tetrol;dihydrochloride has a molecular weight of 279.16 g/mol, XLogP of -2.54, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,6S)-4,6-bis(methylamino)cyclohexane-1,2,3,5-tetrol;dihydrochloride is sourced from PubChem (CID 129011902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).