(2R,3R,4R)-5-(N-[(3,4-dimethylphenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol

C21H29N3O4 — CID 7111885

IUPAC(2R,3R,4R)-5-(N-[(3,4-dimethylphenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol
SMILESCc1ccc(/N=N/N(C[C@@H](O)[C@@H](O)[C@H](O)CO)c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C21H29N3O4/c1-13-5-7-17(9-15(13)3)22-23-24(11-19(26)21(28)20(27)12-25)18-8-6-14(2)16(4)10-18/h5-10,19-21,25-28H,11-12H2,1-4H3/b23-22+/t19-,20-,21-/m1/s1
InChIKeyOMJOQQVSWDTNJC-YHMOOLSYSA-N
MW387.48 g/mol
LogP2.50
Rot. Bonds8

About (2R,3R,4R)-5-(N-[(3,4-dimethylphenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol

(2R,3R,4R)-5-(N-[(3,4-dimethylphenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol (PubChem CID 7111885) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is (2R,3R,4R)-5-(N-[(3,4-dimethylphenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2R,3R,4R)-5-(N-[(3,4-dimethylphenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol
PubChem CID7111885
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name(2R,3R,4R)-5-(N-[(3,4-dimethylphenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol
SMILESCc1ccc(/N=N/N(C[C@@H](O)[C@@H](O)[C@H](O)CO)c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C21H29N3O4/c1-13-5-7-17(9-15(13)3)22-23-24(11-19(26)21(28)20(27)12-25)18-8-6-14(2)16(4)10-18/h5-10,19-21,25-28H,11-12H2,1-4H3/b23-22+/t19-,20-,21-/m1/s1
InChIKeyOMJOQQVSWDTNJC-YHMOOLSYSA-N
XLogP2.50
TPSA108.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-5-(N-[(3,4-dimethylphenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol?
The IUPAC name of (2R,3R,4R)-5-(N-[(3,4-dimethylphenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol (CID 7111885) is (2R,3R,4R)-5-(N-[(3,4-dimethylphenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol.
What is the SMILES notation for (2R,3R,4R)-5-(N-[(3,4-dimethylphenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol?
The canonical SMILES for (2R,3R,4R)-5-(N-[(3,4-dimethylphenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol is Cc1ccc(/N=N/N(C[C@@H](O)[C@@H](O)[C@H](O)CO)c2ccc(C)c(C)c2)cc1C.
What is the InChIKey of (2R,3R,4R)-5-(N-[(3,4-dimethylphenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol?
The InChIKey is OMJOQQVSWDTNJC-YHMOOLSYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-13-5-7-17(9-15(13)3)22-23-24(11-19(26)21(28)20(27)12-25)18-8-6-14(2)16(4)10-18/h5-10,19-21,25-28H,11-12H2,1-4H3/b23-22+/t19-,20-,21-/m1/s1.
What are the key properties of (2R,3R,4R)-5-(N-[(3,4-dimethylphenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol?
(2R,3R,4R)-5-(N-[(3,4-dimethylphenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol has a molecular weight of 387.48 g/mol, XLogP of 2.50, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-5-(N-[(3,4-dimethylphenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol is sourced from PubChem (CID 7111885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).