(3S)-4-[(2Z,4Z)-hexa-2,4-dienyl]-3-methyl-2,3,4,5-tetrahydropyridine

C12H19N — CID 174019326

IUPAC(3S)-4-[(2Z,4Z)-hexa-2,4-dienyl]-3-methyl-2,3,4,5-tetrahydropyridine
SMILESC/C=C\C=C/CC1CC=NC[C@H]1C
InChIInChI=1S/C12H19N/c1-3-4-5-6-7-12-8-9-13-10-11(12)2/h3-6,9,11-12H,7-8,10H2,1-2H3/b4-3-,6-5-/t11-,12?/m1/s1
InChIKeyMIMFOXJWLWKVOR-HPCHIYFRSA-N
MW177.29 g/mol
LogP3.24
Rot. Bonds3

About (3S)-4-[(2Z,4Z)-hexa-2,4-dienyl]-3-methyl-2,3,4,5-tetrahydropyridine

(3S)-4-[(2Z,4Z)-hexa-2,4-dienyl]-3-methyl-2,3,4,5-tetrahydropyridine (PubChem CID 174019326) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is (3S)-4-[(2Z,4Z)-hexa-2,4-dienyl]-3-methyl-2,3,4,5-tetrahydropyridine.

Molecular Properties

Compound Name(3S)-4-[(2Z,4Z)-hexa-2,4-dienyl]-3-methyl-2,3,4,5-tetrahydropyridine
PubChem CID174019326
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name(3S)-4-[(2Z,4Z)-hexa-2,4-dienyl]-3-methyl-2,3,4,5-tetrahydropyridine
SMILESC/C=C\C=C/CC1CC=NC[C@H]1C
InChIInChI=1S/C12H19N/c1-3-4-5-6-7-12-8-9-13-10-11(12)2/h3-6,9,11-12H,7-8,10H2,1-2H3/b4-3-,6-5-/t11-,12?/m1/s1
InChIKeyMIMFOXJWLWKVOR-HPCHIYFRSA-N
XLogP3.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2Z,4Z)-hexa-2,4-dienyl]-3-methyl-2,3,4,5-tetrahydropyridine?
The IUPAC name of (3S)-4-[(2Z,4Z)-hexa-2,4-dienyl]-3-methyl-2,3,4,5-tetrahydropyridine (CID 174019326) is (3S)-4-[(2Z,4Z)-hexa-2,4-dienyl]-3-methyl-2,3,4,5-tetrahydropyridine.
What is the SMILES notation for (3S)-4-[(2Z,4Z)-hexa-2,4-dienyl]-3-methyl-2,3,4,5-tetrahydropyridine?
The canonical SMILES for (3S)-4-[(2Z,4Z)-hexa-2,4-dienyl]-3-methyl-2,3,4,5-tetrahydropyridine is C/C=C\C=C/CC1CC=NC[C@H]1C.
What is the InChIKey of (3S)-4-[(2Z,4Z)-hexa-2,4-dienyl]-3-methyl-2,3,4,5-tetrahydropyridine?
The InChIKey is MIMFOXJWLWKVOR-HPCHIYFRSA-N. The full InChI is InChI=1S/C12H19N/c1-3-4-5-6-7-12-8-9-13-10-11(12)2/h3-6,9,11-12H,7-8,10H2,1-2H3/b4-3-,6-5-/t11-,12?/m1/s1.
What are the key properties of (3S)-4-[(2Z,4Z)-hexa-2,4-dienyl]-3-methyl-2,3,4,5-tetrahydropyridine?
(3S)-4-[(2Z,4Z)-hexa-2,4-dienyl]-3-methyl-2,3,4,5-tetrahydropyridine has a molecular weight of 177.29 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2Z,4Z)-hexa-2,4-dienyl]-3-methyl-2,3,4,5-tetrahydropyridine is sourced from PubChem (CID 174019326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).