iodomethane;2-methoxy-N-methyl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide;2-methoxy-N-methyl-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide

C28H48I2N2O4 — CID 162141552

IUPACiodomethane;2-methoxy-N-methyl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide;2-methoxy-N-methyl-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide
SMILESCI.CI.COCC(=O)N(C)C1=CC(C)(C)CC(C)=C1.COCC(=O)N(C)C1=CC(C)=CC(C)(C)C1
InChIInChI=1S/2C13H21NO2.2CH3I/c2*1-10-6-11(8-13(2,3)7-10)14(4)12(15)9-16-5;2*1-2/h6,8H,7,9H2,1-5H3;6-7H,8-9H2,1-5H3;2*1H3
InChIKeyZJZKLBMYHCPQHB-UHFFFAOYSA-N
MW730.51 g/mol
LogP6.80
Rot. Bonds6

About iodomethane;2-methoxy-N-methyl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide;2-methoxy-N-methyl-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide

iodomethane;2-methoxy-N-methyl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide;2-methoxy-N-methyl-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide (PubChem CID 162141552) has the molecular formula C28H48I2N2O4 and a molecular weight of 730.51 g/mol. Its IUPAC name is iodomethane;2-methoxy-N-methyl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide;2-methoxy-N-methyl-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide.

Molecular Properties

Compound Nameiodomethane;2-methoxy-N-methyl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide;2-methoxy-N-methyl-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide
PubChem CID162141552
Molecular FormulaC28H48I2N2O4
Molecular Weight730.51 g/mol
Exact Mass730.17
IUPAC Nameiodomethane;2-methoxy-N-methyl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide;2-methoxy-N-methyl-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide
SMILESCI.CI.COCC(=O)N(C)C1=CC(C)(C)CC(C)=C1.COCC(=O)N(C)C1=CC(C)=CC(C)(C)C1
InChIInChI=1S/2C13H21NO2.2CH3I/c2*1-10-6-11(8-13(2,3)7-10)14(4)12(15)9-16-5;2*1-2/h6,8H,7,9H2,1-5H3;6-7H,8-9H2,1-5H3;2*1H3
InChIKeyZJZKLBMYHCPQHB-UHFFFAOYSA-N
XLogP6.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.51
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iodomethane;2-methoxy-N-methyl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide;2-methoxy-N-methyl-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide?
The IUPAC name of iodomethane;2-methoxy-N-methyl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide;2-methoxy-N-methyl-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide (CID 162141552) is iodomethane;2-methoxy-N-methyl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide;2-methoxy-N-methyl-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide.
What is the SMILES notation for iodomethane;2-methoxy-N-methyl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide;2-methoxy-N-methyl-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide?
The canonical SMILES for iodomethane;2-methoxy-N-methyl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide;2-methoxy-N-methyl-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide is CI.CI.COCC(=O)N(C)C1=CC(C)(C)CC(C)=C1.COCC(=O)N(C)C1=CC(C)=CC(C)(C)C1.
What is the InChIKey of iodomethane;2-methoxy-N-methyl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide;2-methoxy-N-methyl-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide?
The InChIKey is ZJZKLBMYHCPQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H21NO2.2CH3I/c2*1-10-6-11(8-13(2,3)7-10)14(4)12(15)9-16-5;2*1-2/h6,8H,7,9H2,1-5H3;6-7H,8-9H2,1-5H3;2*1H3.
What are the key properties of iodomethane;2-methoxy-N-methyl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide;2-methoxy-N-methyl-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide?
iodomethane;2-methoxy-N-methyl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide;2-methoxy-N-methyl-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide has a molecular weight of 730.51 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethane;2-methoxy-N-methyl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide;2-methoxy-N-methyl-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide is sourced from PubChem (CID 162141552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).