(10E)-10-benzylidene-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[b]pyridin-1-ium iodide

C19H22IN — CID 68832953

IUPAC(10E)-10-benzylidene-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[b]pyridin-1-ium iodide
SMILESC[n+]1cccc2c1/C(=C/c1ccccc1)CCCCC2.[I-]
InChIInChI=1S/C19H22N.HI/c1-20-14-8-13-17-11-6-3-7-12-18(19(17)20)15-16-9-4-2-5-10-16;/h2,4-5,8-10,13-15H,3,6-7,11-12H2,1H3;1H/q+1;/p-1/b18-15+;
InChIKeyPJCVADYZEUOMST-FLNCGGNMSA-M
MW391.30 g/mol
LogP1.17
Rot. Bonds1

About (10E)-10-benzylidene-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[b]pyridin-1-ium iodide

(10E)-10-benzylidene-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[b]pyridin-1-ium iodide (PubChem CID 68832953) has the molecular formula C19H22IN and a molecular weight of 391.30 g/mol. Its IUPAC name is (10E)-10-benzylidene-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[b]pyridin-1-ium iodide.

Molecular Properties

Compound Name(10E)-10-benzylidene-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[b]pyridin-1-ium iodide
PubChem CID68832953
Molecular FormulaC19H22IN
Molecular Weight391.30 g/mol
Exact Mass391.08
IUPAC Name(10E)-10-benzylidene-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[b]pyridin-1-ium iodide
SMILESC[n+]1cccc2c1/C(=C/c1ccccc1)CCCCC2.[I-]
InChIInChI=1S/C19H22N.HI/c1-20-14-8-13-17-11-6-3-7-12-18(19(17)20)15-16-9-4-2-5-10-16;/h2,4-5,8-10,13-15H,3,6-7,11-12H2,1H3;1H/q+1;/p-1/b18-15+;
InChIKeyPJCVADYZEUOMST-FLNCGGNMSA-M
XLogP1.17
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10E)-10-benzylidene-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[b]pyridin-1-ium iodide?
The IUPAC name of (10E)-10-benzylidene-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[b]pyridin-1-ium iodide (CID 68832953) is (10E)-10-benzylidene-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[b]pyridin-1-ium iodide.
What is the SMILES notation for (10E)-10-benzylidene-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[b]pyridin-1-ium iodide?
The canonical SMILES for (10E)-10-benzylidene-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[b]pyridin-1-ium iodide is C[n+]1cccc2c1/C(=C/c1ccccc1)CCCCC2.[I-].
What is the InChIKey of (10E)-10-benzylidene-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[b]pyridin-1-ium iodide?
The InChIKey is PJCVADYZEUOMST-FLNCGGNMSA-M. The full InChI is InChI=1S/C19H22N.HI/c1-20-14-8-13-17-11-6-3-7-12-18(19(17)20)15-16-9-4-2-5-10-16;/h2,4-5,8-10,13-15H,3,6-7,11-12H2,1H3;1H/q+1;/p-1/b18-15+;.
What are the key properties of (10E)-10-benzylidene-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[b]pyridin-1-ium iodide?
(10E)-10-benzylidene-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[b]pyridin-1-ium iodide has a molecular weight of 391.30 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-10-benzylidene-1-methyl-6,7,8,9-tetrahydro-5H-cycloocta[b]pyridin-1-ium iodide is sourced from PubChem (CID 68832953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).