2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol

C19H19N9O5 — CID 71683397

IUPAC2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
SMILESCN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)n1
InChIInChI=1S/C19H19N9O5/c1-26(2)19-23-17(20-10-12-6-4-3-5-7-12)22-18(24-19)25-21-11-13-8-14(27(30)31)9-15(16(13)29)28(32)33/h3-9,11,29H,10H2,1-2H3,(H2,20,22,23,24,25)/b21-11+
InChIKeyJDECPRKSDZZKNX-SRZZPIQSSA-N
MW453.42 g/mol
LogP2.52
Rot. Bonds9

About 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol

2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol (PubChem CID 71683397) has the molecular formula C19H19N9O5 and a molecular weight of 453.42 g/mol. Its IUPAC name is 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol.

Molecular Properties

Compound Name2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
PubChem CID71683397
Molecular FormulaC19H19N9O5
Molecular Weight453.42 g/mol
Exact Mass453.15
IUPAC Name2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
SMILESCN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)n1
InChIInChI=1S/C19H19N9O5/c1-26(2)19-23-17(20-10-12-6-4-3-5-7-12)22-18(24-19)25-21-11-13-8-14(27(30)31)9-15(16(13)29)28(32)33/h3-9,11,29H,10H2,1-2H3,(H2,20,22,23,24,25)/b21-11+
InChIKeyJDECPRKSDZZKNX-SRZZPIQSSA-N
XLogP2.52
TPSA184.84 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_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 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol?
The IUPAC name of 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol (CID 71683397) is 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol.
What is the SMILES notation for 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol?
The canonical SMILES for 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol is CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)n1.
What is the InChIKey of 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol?
The InChIKey is JDECPRKSDZZKNX-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H19N9O5/c1-26(2)19-23-17(20-10-12-6-4-3-5-7-12)22-18(24-19)25-21-11-13-8-14(27(30)31)9-15(16(13)29)28(32)33/h3-9,11,29H,10H2,1-2H3,(H2,20,22,23,24,25)/b21-11+.
What are the key properties of 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol?
2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol has a molecular weight of 453.42 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol is sourced from PubChem (CID 71683397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).