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

C19H24BrN3O4 — CID 3098014

IUPAC5-(N-[(4-bromophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol
SMILESCc1ccc(N(CC(O)C(O)C(O)CO)/N=N/c2ccc(Br)cc2)cc1C
InChIInChI=1S/C19H24BrN3O4/c1-12-3-8-16(9-13(12)2)23(10-17(25)19(27)18(26)11-24)22-21-15-6-4-14(20)5-7-15/h3-9,17-19,24-27H,10-11H2,1-2H3/b22-21+
InChIKeySFBGWEUXXNRFNC-QURGRASLSA-N
MW438.32 g/mol
LogP2.65
Rot. Bonds8

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

5-(N-[(4-bromophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol (PubChem CID 3098014) has the molecular formula C19H24BrN3O4 and a molecular weight of 438.32 g/mol. Its IUPAC name is 5-(N-[(4-bromophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name5-(N-[(4-bromophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol
PubChem CID3098014
Molecular FormulaC19H24BrN3O4
Molecular Weight438.32 g/mol
Exact Mass437.10
IUPAC Name5-(N-[(4-bromophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol
SMILESCc1ccc(N(CC(O)C(O)C(O)CO)/N=N/c2ccc(Br)cc2)cc1C
InChIInChI=1S/C19H24BrN3O4/c1-12-3-8-16(9-13(12)2)23(10-17(25)19(27)18(26)11-24)22-21-15-6-4-14(20)5-7-15/h3-9,17-19,24-27H,10-11H2,1-2H3/b22-21+
InChIKeySFBGWEUXXNRFNC-QURGRASLSA-N
XLogP2.65
TPSA108.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 52.65
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 5-(N-[(4-bromophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol?
The IUPAC name of 5-(N-[(4-bromophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol (CID 3098014) is 5-(N-[(4-bromophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol.
What is the SMILES notation for 5-(N-[(4-bromophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol?
The canonical SMILES for 5-(N-[(4-bromophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol is Cc1ccc(N(CC(O)C(O)C(O)CO)/N=N/c2ccc(Br)cc2)cc1C.
What is the InChIKey of 5-(N-[(4-bromophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol?
The InChIKey is SFBGWEUXXNRFNC-QURGRASLSA-N. The full InChI is InChI=1S/C19H24BrN3O4/c1-12-3-8-16(9-13(12)2)23(10-17(25)19(27)18(26)11-24)22-21-15-6-4-14(20)5-7-15/h3-9,17-19,24-27H,10-11H2,1-2H3/b22-21+.
What are the key properties of 5-(N-[(4-bromophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol?
5-(N-[(4-bromophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol has a molecular weight of 438.32 g/mol, XLogP of 2.65, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-[(4-bromophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol is sourced from PubChem (CID 3098014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).