1,1,4,7-tetramethyl-3-methylidene-2-prop-2-enylisoindole;hydroiodide

C16H22IN — CID 70285797

IUPAC1,1,4,7-tetramethyl-3-methylidene-2-prop-2-enylisoindole;hydroiodide
SMILESC=CCN1C(=C)c2c(C)ccc(C)c2C1(C)C.I
InChIInChI=1S/C16H21N.HI/c1-7-10-17-13(4)14-11(2)8-9-12(3)15(14)16(17,5)6;/h7-9H,1,4,10H2,2-3,5-6H3;1H
InChIKeyPQSBHCNCOJWFIH-UHFFFAOYSA-N
MW355.26 g/mol
LogP4.63
Rot. Bonds2

About 1,1,4,7-tetramethyl-3-methylidene-2-prop-2-enylisoindole;hydroiodide

1,1,4,7-tetramethyl-3-methylidene-2-prop-2-enylisoindole;hydroiodide (PubChem CID 70285797) has the molecular formula C16H22IN and a molecular weight of 355.26 g/mol. Its IUPAC name is 1,1,4,7-tetramethyl-3-methylidene-2-prop-2-enylisoindole;hydroiodide.

Molecular Properties

Compound Name1,1,4,7-tetramethyl-3-methylidene-2-prop-2-enylisoindole;hydroiodide
PubChem CID70285797
Molecular FormulaC16H22IN
Molecular Weight355.26 g/mol
Exact Mass355.08
IUPAC Name1,1,4,7-tetramethyl-3-methylidene-2-prop-2-enylisoindole;hydroiodide
SMILESC=CCN1C(=C)c2c(C)ccc(C)c2C1(C)C.I
InChIInChI=1S/C16H21N.HI/c1-7-10-17-13(4)14-11(2)8-9-12(3)15(14)16(17,5)6;/h7-9H,1,4,10H2,2-3,5-6H3;1H
InChIKeyPQSBHCNCOJWFIH-UHFFFAOYSA-N
XLogP4.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,4,7-tetramethyl-3-methylidene-2-prop-2-enylisoindole;hydroiodide?
The IUPAC name of 1,1,4,7-tetramethyl-3-methylidene-2-prop-2-enylisoindole;hydroiodide (CID 70285797) is 1,1,4,7-tetramethyl-3-methylidene-2-prop-2-enylisoindole;hydroiodide.
What is the SMILES notation for 1,1,4,7-tetramethyl-3-methylidene-2-prop-2-enylisoindole;hydroiodide?
The canonical SMILES for 1,1,4,7-tetramethyl-3-methylidene-2-prop-2-enylisoindole;hydroiodide is C=CCN1C(=C)c2c(C)ccc(C)c2C1(C)C.I.
What is the InChIKey of 1,1,4,7-tetramethyl-3-methylidene-2-prop-2-enylisoindole;hydroiodide?
The InChIKey is PQSBHCNCOJWFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N.HI/c1-7-10-17-13(4)14-11(2)8-9-12(3)15(14)16(17,5)6;/h7-9H,1,4,10H2,2-3,5-6H3;1H.
What are the key properties of 1,1,4,7-tetramethyl-3-methylidene-2-prop-2-enylisoindole;hydroiodide?
1,1,4,7-tetramethyl-3-methylidene-2-prop-2-enylisoindole;hydroiodide has a molecular weight of 355.26 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,7-tetramethyl-3-methylidene-2-prop-2-enylisoindole;hydroiodide is sourced from PubChem (CID 70285797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).