1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C12H19IN4O2 — CID 111064851

IUPAC1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCN(C)C(=NCc1ccc([N+](=O)[O-])cc1)N(C)C.I
InChIInChI=1S/C12H18N4O2.HI/c1-14(2)12(15(3)4)13-9-10-5-7-11(8-6-10)16(17)18;/h5-8H,9H2,1-4H3;1H
InChIKeyQPSGWLSTIGGNOQ-UHFFFAOYSA-N
MW378.21 g/mol
LogP2.19
Rot. Bonds3

About 1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111064851) has the molecular formula C12H19IN4O2 and a molecular weight of 378.21 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111064851
Molecular FormulaC12H19IN4O2
Molecular Weight378.21 g/mol
Exact Mass378.06
IUPAC Name1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCN(C)C(=NCc1ccc([N+](=O)[O-])cc1)N(C)C.I
InChIInChI=1S/C12H18N4O2.HI/c1-14(2)12(15(3)4)13-9-10-5-7-11(8-6-10)16(17)18;/h5-8H,9H2,1-4H3;1H
InChIKeyQPSGWLSTIGGNOQ-UHFFFAOYSA-N
XLogP2.19
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-nitro-N-[(4-nitrophenyl)methyl]benzenecarboximidoyl chloride
CID 14472344
N,N-dimethyl-2-[[N'-[(4-nitrophenyl)methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111777806
N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111777621
1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111158800
1,1,3,3-tetramethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111046428
1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine
CID 62363744
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110966019
N,N-dimethyl-2-[[N'-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide
CID 136921301
N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide
CID 111546449
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046282
2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide
CID 111064821

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111064851) is 1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is CN(C)C(=NCc1ccc([N+](=O)[O-])cc1)N(C)C.I.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is QPSGWLSTIGGNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2.HI/c1-14(2)12(15(3)4)13-9-10-5-7-11(8-6-10)16(17)18;/h5-8H,9H2,1-4H3;1H.
What are the key properties of 1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 378.21 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111064851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).