(2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-1-methylpiperidine;(2S)-1-methyl-2-[(E)-2-phenylethenyl]piperidine;styrene;hydroiodide

C44H57IN2 — CID 143803981

IUPAC(2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-1-methylpiperidine;(2S)-1-methyl-2-[(E)-2-phenylethenyl]piperidine;styrene;hydroiodide
SMILESC=Cc1ccccc1.C=Cc1ccccc1.CN1CCCC[C@H]1/C=C/C1=CCCC=C1.CN1CCCC[C@H]1/C=C/c1ccccc1.I
InChIInChI=1S/C14H21N.C14H19N.2C8H8.HI/c2*1-15-12-6-5-9-14(15)11-10-13-7-3-2-4-8-13;2*1-2-8-6-4-3-5-7-8;/h3,7-8,10-11,14H,2,4-6,9,12H2,1H3;2-4,7-8,10-11,14H,5-6,9,12H2,1H3;2*2-7H,1H2;1H/b2*11-10+;;;/t2*14-;;;/m00.../s1
InChIKeyWBJBDNQANVWXNH-HRPOOVRZSA-N
MW740.86 g/mol
LogP11.76
Rot. Bonds6

About (2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-1-methylpiperidine;(2S)-1-methyl-2-[(E)-2-phenylethenyl]piperidine;styrene;hydroiodide

(2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-1-methylpiperidine;(2S)-1-methyl-2-[(E)-2-phenylethenyl]piperidine;styrene;hydroiodide (PubChem CID 143803981) has the molecular formula C44H57IN2 and a molecular weight of 740.86 g/mol. Its IUPAC name is (2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-1-methylpiperidine;(2S)-1-methyl-2-[(E)-2-phenylethenyl]piperidine;styrene;hydroiodide.

Molecular Properties

Compound Name(2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-1-methylpiperidine;(2S)-1-methyl-2-[(E)-2-phenylethenyl]piperidine;styrene;hydroiodide
PubChem CID143803981
Molecular FormulaC44H57IN2
Molecular Weight740.86 g/mol
Exact Mass740.36
IUPAC Name(2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-1-methylpiperidine;(2S)-1-methyl-2-[(E)-2-phenylethenyl]piperidine;styrene;hydroiodide
SMILESC=Cc1ccccc1.C=Cc1ccccc1.CN1CCCC[C@H]1/C=C/C1=CCCC=C1.CN1CCCC[C@H]1/C=C/c1ccccc1.I
InChIInChI=1S/C14H21N.C14H19N.2C8H8.HI/c2*1-15-12-6-5-9-14(15)11-10-13-7-3-2-4-8-13;2*1-2-8-6-4-3-5-7-8;/h3,7-8,10-11,14H,2,4-6,9,12H2,1H3;2-4,7-8,10-11,14H,5-6,9,12H2,1H3;2*2-7H,1H2;1H/b2*11-10+;;;/t2*14-;;;/m00.../s1
InChIKeyWBJBDNQANVWXNH-HRPOOVRZSA-N
XLogP11.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.86
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-1-methylpiperidine;(2S)-1-methyl-2-[(E)-2-phenylethenyl]piperidine;styrene;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-1-methylpiperidine;(2S)-1-methyl-2-[(E)-2-phenylethenyl]piperidine;styrene;hydroiodide?
The IUPAC name of (2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-1-methylpiperidine;(2S)-1-methyl-2-[(E)-2-phenylethenyl]piperidine;styrene;hydroiodide (CID 143803981) is (2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-1-methylpiperidine;(2S)-1-methyl-2-[(E)-2-phenylethenyl]piperidine;styrene;hydroiodide.
What is the SMILES notation for (2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-1-methylpiperidine;(2S)-1-methyl-2-[(E)-2-phenylethenyl]piperidine;styrene;hydroiodide?
The canonical SMILES for (2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-1-methylpiperidine;(2S)-1-methyl-2-[(E)-2-phenylethenyl]piperidine;styrene;hydroiodide is C=Cc1ccccc1.C=Cc1ccccc1.CN1CCCC[C@H]1/C=C/C1=CCCC=C1.CN1CCCC[C@H]1/C=C/c1ccccc1.I.
What is the InChIKey of (2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-1-methylpiperidine;(2S)-1-methyl-2-[(E)-2-phenylethenyl]piperidine;styrene;hydroiodide?
The InChIKey is WBJBDNQANVWXNH-HRPOOVRZSA-N. The full InChI is InChI=1S/C14H21N.C14H19N.2C8H8.HI/c2*1-15-12-6-5-9-14(15)11-10-13-7-3-2-4-8-13;2*1-2-8-6-4-3-5-7-8;/h3,7-8,10-11,14H,2,4-6,9,12H2,1H3;2-4,7-8,10-11,14H,5-6,9,12H2,1H3;2*2-7H,1H2;1H/b2*11-10+;;;/t2*14-;;;/m00.../s1.
What are the key properties of (2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-1-methylpiperidine;(2S)-1-methyl-2-[(E)-2-phenylethenyl]piperidine;styrene;hydroiodide?
(2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-1-methylpiperidine;(2S)-1-methyl-2-[(E)-2-phenylethenyl]piperidine;styrene;hydroiodide has a molecular weight of 740.86 g/mol, XLogP of 11.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-1-methylpiperidine;(2S)-1-methyl-2-[(E)-2-phenylethenyl]piperidine;styrene;hydroiodide is sourced from PubChem (CID 143803981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).