(2S,3S,4S)-5-(3,4-dimethyl-N-[(4-nitrophenyl)diazenyl]anilino)pentane-1,1,2,3,4-pentol

C19H24N4O7 — CID 7111845

IUPAC(2S,3S,4S)-5-(3,4-dimethyl-N-[(4-nitrophenyl)diazenyl]anilino)pentane-1,1,2,3,4-pentol
SMILESCc1ccc(N(C[C@H](O)[C@H](O)[C@H](O)C(O)O)/N=N/c2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C19H24N4O7/c1-11-3-6-15(9-12(11)2)22(10-16(24)17(25)18(26)19(27)28)21-20-13-4-7-14(8-5-13)23(29)30/h3-9,16-19,24-28H,10H2,1-2H3/b21-20+/t16-,17-,18-/m0/s1
InChIKeyOGHJAZSPZUUJID-FDUSRNQMSA-N
MW420.42 g/mol
LogP1.11
Rot. Bonds9

About (2S,3S,4S)-5-(3,4-dimethyl-N-[(4-nitrophenyl)diazenyl]anilino)pentane-1,1,2,3,4-pentol

(2S,3S,4S)-5-(3,4-dimethyl-N-[(4-nitrophenyl)diazenyl]anilino)pentane-1,1,2,3,4-pentol (PubChem CID 7111845) has the molecular formula C19H24N4O7 and a molecular weight of 420.42 g/mol. Its IUPAC name is (2S,3S,4S)-5-(3,4-dimethyl-N-[(4-nitrophenyl)diazenyl]anilino)pentane-1,1,2,3,4-pentol.

Molecular Properties

Compound Name(2S,3S,4S)-5-(3,4-dimethyl-N-[(4-nitrophenyl)diazenyl]anilino)pentane-1,1,2,3,4-pentol
PubChem CID7111845
Molecular FormulaC19H24N4O7
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Name(2S,3S,4S)-5-(3,4-dimethyl-N-[(4-nitrophenyl)diazenyl]anilino)pentane-1,1,2,3,4-pentol
SMILESCc1ccc(N(C[C@H](O)[C@H](O)[C@H](O)C(O)O)/N=N/c2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C19H24N4O7/c1-11-3-6-15(9-12(11)2)22(10-16(24)17(25)18(26)19(27)28)21-20-13-4-7-14(8-5-13)23(29)30/h3-9,16-19,24-28H,10H2,1-2H3/b21-20+/t16-,17-,18-/m0/s1
InChIKeyOGHJAZSPZUUJID-FDUSRNQMSA-N
XLogP1.11
TPSA172.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol
CID 3555137
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CID 88568422
2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol
CID 165108289
2-[N-butyl-4-[(4-nitrophenyl)diazenyl]anilino]propan-1-ol
CID 19819197
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
methyl-(4-nitrophenyl)diazene
CID 20760343
4-(dimethylaminodiazenyl)-N'-[hydroxy-(4-nitrophenyl)methyl]benzohydrazide
CID 135452272
2-[N-(2-hydroxyethyl)-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethanol
CID 71387840
3-[3-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]pentane-1,5-diol
CID 165036826
N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide
CID 101391928
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide
CID 40952776

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-5-(3,4-dimethyl-N-[(4-nitrophenyl)diazenyl]anilino)pentane-1,1,2,3,4-pentol?
The IUPAC name of (2S,3S,4S)-5-(3,4-dimethyl-N-[(4-nitrophenyl)diazenyl]anilino)pentane-1,1,2,3,4-pentol (CID 7111845) is (2S,3S,4S)-5-(3,4-dimethyl-N-[(4-nitrophenyl)diazenyl]anilino)pentane-1,1,2,3,4-pentol.
What is the SMILES notation for (2S,3S,4S)-5-(3,4-dimethyl-N-[(4-nitrophenyl)diazenyl]anilino)pentane-1,1,2,3,4-pentol?
The canonical SMILES for (2S,3S,4S)-5-(3,4-dimethyl-N-[(4-nitrophenyl)diazenyl]anilino)pentane-1,1,2,3,4-pentol is Cc1ccc(N(C[C@H](O)[C@H](O)[C@H](O)C(O)O)/N=N/c2ccc([N+](=O)[O-])cc2)cc1C.
What is the InChIKey of (2S,3S,4S)-5-(3,4-dimethyl-N-[(4-nitrophenyl)diazenyl]anilino)pentane-1,1,2,3,4-pentol?
The InChIKey is OGHJAZSPZUUJID-FDUSRNQMSA-N. The full InChI is InChI=1S/C19H24N4O7/c1-11-3-6-15(9-12(11)2)22(10-16(24)17(25)18(26)19(27)28)21-20-13-4-7-14(8-5-13)23(29)30/h3-9,16-19,24-28H,10H2,1-2H3/b21-20+/t16-,17-,18-/m0/s1.
What are the key properties of (2S,3S,4S)-5-(3,4-dimethyl-N-[(4-nitrophenyl)diazenyl]anilino)pentane-1,1,2,3,4-pentol?
(2S,3S,4S)-5-(3,4-dimethyl-N-[(4-nitrophenyl)diazenyl]anilino)pentane-1,1,2,3,4-pentol has a molecular weight of 420.42 g/mol, XLogP of 1.11, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-5-(3,4-dimethyl-N-[(4-nitrophenyl)diazenyl]anilino)pentane-1,1,2,3,4-pentol is sourced from PubChem (CID 7111845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).