2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol

C22H22I2N8O3 — CID 136717885

IUPAC2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol
SMILESO=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3cc(I)cc(I)c3O)nc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C22H22I2N8O3/c23-15-11-14(19(33)18(24)12-15)13-25-30-21-27-20(26-16-5-7-17(8-6-16)32(34)35)28-22(29-21)31-9-3-1-2-4-10-31/h5-8,11-13,33H,1-4,9-10H2,(H2,26,27,28,29,30)/b25-13-
InChIKeyKZKOOPCGOYQMNG-MXAYSNPKSA-N
MW700.28 g/mol
LogP5.26
Rot. Bonds7

About 2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol

2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol (PubChem CID 136717885) has the molecular formula C22H22I2N8O3 and a molecular weight of 700.28 g/mol. Its IUPAC name is 2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol
PubChem CID136717885
Molecular FormulaC22H22I2N8O3
Molecular Weight700.28 g/mol
Exact Mass699.99
IUPAC Name2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol
SMILESO=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3cc(I)cc(I)c3O)nc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C22H22I2N8O3/c23-15-11-14(19(33)18(24)12-15)13-25-30-21-27-20(26-16-5-7-17(8-6-16)32(34)35)28-22(29-21)31-9-3-1-2-4-10-31/h5-8,11-13,33H,1-4,9-10H2,(H2,26,27,28,29,30)/b25-13-
InChIKeyKZKOOPCGOYQMNG-MXAYSNPKSA-N
XLogP5.26
TPSA141.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.28
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135479387
4-chloro-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135479383
2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 135466655
4-iodo-2-[[[4-(4-methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 3939721
4-N-(4-nitrophenyl)-2-N-[(E)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6321666
6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 6244483
2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 3107517
2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol
CID 136772678
6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4030930
2-N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6104081
2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 92864195
2-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6266225

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol?
The IUPAC name of 2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol (CID 136717885) is 2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol?
The canonical SMILES for 2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol is O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3cc(I)cc(I)c3O)nc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol?
The InChIKey is KZKOOPCGOYQMNG-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H22I2N8O3/c23-15-11-14(19(33)18(24)12-15)13-25-30-21-27-20(26-16-5-7-17(8-6-16)32(34)35)28-22(29-21)31-9-3-1-2-4-10-31/h5-8,11-13,33H,1-4,9-10H2,(H2,26,27,28,29,30)/b25-13-.
What are the key properties of 2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol?
2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol has a molecular weight of 700.28 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol is sourced from PubChem (CID 136717885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).