6-methyl-2-(oxan-4-yloxy)-4-(tritylamino)pyridine-3-carboximidoyl iodide

C31H30IN3O2 — CID 163697752

IUPAC6-methyl-2-(oxan-4-yloxy)-4-(tritylamino)pyridine-3-carboximidoyl iodide
SMILES[H]/N=C(\I)c1c(NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C)nc1OC1CCOCC1
InChIInChI=1S/C31H30IN3O2/c1-22-21-27(28(29(32)33)30(34-22)37-26-17-19-36-20-18-26)35-31(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,21,26,33H,17-20H2,1H3,(H,34,35)/b33-29-
InChIKeyJYJADUJTBJPHKJ-IYOYZZHUSA-N
MW603.50 g/mol
LogP7.11
Rot. Bonds8

About 6-methyl-2-(oxan-4-yloxy)-4-(tritylamino)pyridine-3-carboximidoyl iodide

6-methyl-2-(oxan-4-yloxy)-4-(tritylamino)pyridine-3-carboximidoyl iodide (PubChem CID 163697752) has the molecular formula C31H30IN3O2 and a molecular weight of 603.50 g/mol. Its IUPAC name is 6-methyl-2-(oxan-4-yloxy)-4-(tritylamino)pyridine-3-carboximidoyl iodide.

Molecular Properties

Compound Name6-methyl-2-(oxan-4-yloxy)-4-(tritylamino)pyridine-3-carboximidoyl iodide
PubChem CID163697752
Molecular FormulaC31H30IN3O2
Molecular Weight603.50 g/mol
Exact Mass603.14
IUPAC Name6-methyl-2-(oxan-4-yloxy)-4-(tritylamino)pyridine-3-carboximidoyl iodide
SMILES[H]/N=C(\I)c1c(NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C)nc1OC1CCOCC1
InChIInChI=1S/C31H30IN3O2/c1-22-21-27(28(29(32)33)30(34-22)37-26-17-19-36-20-18-26)35-31(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,21,26,33H,17-20H2,1H3,(H,34,35)/b33-29-
InChIKeyJYJADUJTBJPHKJ-IYOYZZHUSA-N
XLogP7.11
TPSA67.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.50
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-6-methyl-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine
CID 123593101
2-(oxan-4-yloxy)quinoline-4-carboximidamide
CID 63885693
N-[[4,6-dimethyl-2-(oxan-4-yloxy)-3-pyridinyl]methyl]ethanamine
CID 55058614
4-phenoxyoxane
CID 58483739
2-cyclohexyloxy-4,6-dimethylpyridine-3-carboxylic acid
CID 61004153
2-iodo-6-(oxan-4-yloxy)pyridine
CID 170247285
N-methyl-1-[1-(oxan-4-yloxy)isoquinolin-3-yl]methanamine
CID 62288419
N-hydroxy-N,2,5-trimethyl-6-(oxan-4-yloxy)pyridin-3-amine oxide
CID 130269166
N-[3-fluoro-4-(oxan-4-yloxy)phenyl]formamide
CID 168652338
3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid
CID 63937445
4-(oxan-4-yloxy)quinoline-2-carboxylic acid
CID 63374463
4-[3-(trifluoromethyl)phenoxy]oxane
CID 53217062

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(oxan-4-yloxy)-4-(tritylamino)pyridine-3-carboximidoyl iodide?
The IUPAC name of 6-methyl-2-(oxan-4-yloxy)-4-(tritylamino)pyridine-3-carboximidoyl iodide (CID 163697752) is 6-methyl-2-(oxan-4-yloxy)-4-(tritylamino)pyridine-3-carboximidoyl iodide.
What is the SMILES notation for 6-methyl-2-(oxan-4-yloxy)-4-(tritylamino)pyridine-3-carboximidoyl iodide?
The canonical SMILES for 6-methyl-2-(oxan-4-yloxy)-4-(tritylamino)pyridine-3-carboximidoyl iodide is [H]/N=C(\I)c1c(NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C)nc1OC1CCOCC1.
What is the InChIKey of 6-methyl-2-(oxan-4-yloxy)-4-(tritylamino)pyridine-3-carboximidoyl iodide?
The InChIKey is JYJADUJTBJPHKJ-IYOYZZHUSA-N. The full InChI is InChI=1S/C31H30IN3O2/c1-22-21-27(28(29(32)33)30(34-22)37-26-17-19-36-20-18-26)35-31(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,21,26,33H,17-20H2,1H3,(H,34,35)/b33-29-.
What are the key properties of 6-methyl-2-(oxan-4-yloxy)-4-(tritylamino)pyridine-3-carboximidoyl iodide?
6-methyl-2-(oxan-4-yloxy)-4-(tritylamino)pyridine-3-carboximidoyl iodide has a molecular weight of 603.50 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(oxan-4-yloxy)-4-(tritylamino)pyridine-3-carboximidoyl iodide is sourced from PubChem (CID 163697752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).