N-[(1Z,3E)-4-[(2S)-1-methylpyrrolidin-2-yl]penta-1,3-dienyl]methanimine

C11H18N2 — CID 166890058

IUPACN-[(1Z,3E)-4-[(2S)-1-methylpyrrolidin-2-yl]penta-1,3-dienyl]methanimine
SMILESC=N/C=C\C=C(/C)[C@@H]1CCCN1C
InChIInChI=1S/C11H18N2/c1-10(6-4-8-12-2)11-7-5-9-13(11)3/h4,6,8,11H,2,5,7,9H2,1,3H3/b8-4-,10-6+/t11-/m0/s1
InChIKeyMYKQLWIROCZMIY-WYLWPZMKSA-N
MW178.28 g/mol
LogP2.24
Rot. Bonds3

About N-[(1Z,3E)-4-[(2S)-1-methylpyrrolidin-2-yl]penta-1,3-dienyl]methanimine

N-[(1Z,3E)-4-[(2S)-1-methylpyrrolidin-2-yl]penta-1,3-dienyl]methanimine (PubChem CID 166890058) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is N-[(1Z,3E)-4-[(2S)-1-methylpyrrolidin-2-yl]penta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1Z,3E)-4-[(2S)-1-methylpyrrolidin-2-yl]penta-1,3-dienyl]methanimine
PubChem CID166890058
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC NameN-[(1Z,3E)-4-[(2S)-1-methylpyrrolidin-2-yl]penta-1,3-dienyl]methanimine
SMILESC=N/C=C\C=C(/C)[C@@H]1CCCN1C
InChIInChI=1S/C11H18N2/c1-10(6-4-8-12-2)11-7-5-9-13(11)3/h4,6,8,11H,2,5,7,9H2,1,3H3/b8-4-,10-6+/t11-/m0/s1
InChIKeyMYKQLWIROCZMIY-WYLWPZMKSA-N
XLogP2.24
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-4-[(2S)-1-methylpyrrolidin-2-yl]penta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1Z,3E)-4-[(2S)-1-methylpyrrolidin-2-yl]penta-1,3-dienyl]methanimine (CID 166890058) is N-[(1Z,3E)-4-[(2S)-1-methylpyrrolidin-2-yl]penta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1Z,3E)-4-[(2S)-1-methylpyrrolidin-2-yl]penta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1Z,3E)-4-[(2S)-1-methylpyrrolidin-2-yl]penta-1,3-dienyl]methanimine is C=N/C=C\C=C(/C)[C@@H]1CCCN1C.
What is the InChIKey of N-[(1Z,3E)-4-[(2S)-1-methylpyrrolidin-2-yl]penta-1,3-dienyl]methanimine?
The InChIKey is MYKQLWIROCZMIY-WYLWPZMKSA-N. The full InChI is InChI=1S/C11H18N2/c1-10(6-4-8-12-2)11-7-5-9-13(11)3/h4,6,8,11H,2,5,7,9H2,1,3H3/b8-4-,10-6+/t11-/m0/s1.
What are the key properties of N-[(1Z,3E)-4-[(2S)-1-methylpyrrolidin-2-yl]penta-1,3-dienyl]methanimine?
N-[(1Z,3E)-4-[(2S)-1-methylpyrrolidin-2-yl]penta-1,3-dienyl]methanimine has a molecular weight of 178.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-4-[(2S)-1-methylpyrrolidin-2-yl]penta-1,3-dienyl]methanimine is sourced from PubChem (CID 166890058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).