ethane;(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine

C14H22N2 — CID 142809723

IUPACethane;(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine
SMILESCC.[H]/N=C/C(=C\C(C#C)=C/C)[C@@H]1CCCN1
InChIInChI=1S/C12H16N2.C2H6/c1-3-10(4-2)8-11(9-13)12-6-5-7-14-12;1-2/h1,4,8-9,12-14H,5-7H2,2H3;1-2H3/b10-4-,11-8+,13-9+;/t12-;/m0./s1
InChIKeyBIFUXNIQVCRWMM-XASCPTASSA-N
MW218.34 g/mol
LogP2.92
Rot. Bonds3

About ethane;(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine

ethane;(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine (PubChem CID 142809723) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is ethane;(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine.

Molecular Properties

Compound Nameethane;(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine
PubChem CID142809723
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Nameethane;(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine
SMILESCC.[H]/N=C/C(=C\C(C#C)=C/C)[C@@H]1CCCN1
InChIInChI=1S/C12H16N2.C2H6/c1-3-10(4-2)8-11(9-13)12-6-5-7-14-12;1-2/h1,4,8-9,12-14H,5-7H2,2H3;1-2H3/b10-4-,11-8+,13-9+;/t12-;/m0./s1
InChIKeyBIFUXNIQVCRWMM-XASCPTASSA-N
XLogP2.92
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine?
The IUPAC name of ethane;(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine (CID 142809723) is ethane;(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine.
What is the SMILES notation for ethane;(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine?
The canonical SMILES for ethane;(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine is CC.[H]/N=C/C(=C\C(C#C)=C/C)[C@@H]1CCCN1.
What is the InChIKey of ethane;(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine?
The InChIKey is BIFUXNIQVCRWMM-XASCPTASSA-N. The full InChI is InChI=1S/C12H16N2.C2H6/c1-3-10(4-2)8-11(9-13)12-6-5-7-14-12;1-2/h1,4,8-9,12-14H,5-7H2,2H3;1-2H3/b10-4-,11-8+,13-9+;/t12-;/m0./s1.
What are the key properties of ethane;(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine?
ethane;(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine has a molecular weight of 218.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine is sourced from PubChem (CID 142809723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).