ethane;(3Z)-3-ethylidene-1-hexan-3-ylpyrrol-2-imine

C14H26N2 — CID 164552181

IUPACethane;(3Z)-3-ethylidene-1-hexan-3-ylpyrrol-2-imine
SMILESCC.[H]/N=C1C(=C/C)\C=CN\1C(CC)CCC
InChIInChI=1S/C12H20N2.C2H6/c1-4-7-11(6-3)14-9-8-10(5-2)12(14)13;1-2/h5,8-9,11,13H,4,6-7H2,1-3H3;1-2H3/b10-5-,13-12+;
InChIKeyINEAYIPUEURZCW-WONNPFSBSA-N
MW222.38 g/mol
LogP4.34
Rot. Bonds4

About ethane;(3Z)-3-ethylidene-1-hexan-3-ylpyrrol-2-imine

ethane;(3Z)-3-ethylidene-1-hexan-3-ylpyrrol-2-imine (PubChem CID 164552181) has the molecular formula C14H26N2 and a molecular weight of 222.38 g/mol. Its IUPAC name is ethane;(3Z)-3-ethylidene-1-hexan-3-ylpyrrol-2-imine.

Molecular Properties

Compound Nameethane;(3Z)-3-ethylidene-1-hexan-3-ylpyrrol-2-imine
PubChem CID164552181
Molecular FormulaC14H26N2
Molecular Weight222.38 g/mol
Exact Mass222.21
IUPAC Nameethane;(3Z)-3-ethylidene-1-hexan-3-ylpyrrol-2-imine
SMILESCC.[H]/N=C1C(=C/C)\C=CN\1C(CC)CCC
InChIInChI=1S/C12H20N2.C2H6/c1-4-7-11(6-3)14-9-8-10(5-2)12(14)13;1-2/h5,8-9,11,13H,4,6-7H2,1-3H3;1-2H3/b10-5-,13-12+;
InChIKeyINEAYIPUEURZCW-WONNPFSBSA-N
XLogP4.34
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-ethylidene-1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrrol-2-imine
CID 178081162
(3Z)-3-[(Z)-but-2-enylidene]-1-methylpyrrol-2-imine
CID 90151974
1-[2,5-Bis(ethenyl)pyrrolidin-1-yl]-2-methylbut-2-en-1-imine
CID 123635820
1-Cyclopentyl-4-methyl-3-methylidenepyrrol-2-imine
CID 123803889
3-Methyl-1-propan-2-ylpyridin-2-imine
CID 146488061
1-[(4Z)-4-ethylidene-1-hexan-3-yl-5-iminopyrrol-2-yl]-N,N-dimethylethenamine
CID 155735654
(3Z)-N-methyl-1-propan-2-yl-3-prop-2-enylidenepyrrol-2-imine
CID 178009396
1-Cyclopentyl-5-methyl-3-methylidenepyrrol-2-imine
CID 153630476
4-Methyl-1-octylpyridin-2-imine
CID 159310264
(3Z)-3-ethylidene-1-hexan-3-ylpyrrol-2-imine
CID 164552182
(3Z)-1-cyclopentyl-3-ethylidenepyrrol-2-imine
CID 178005420

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-3-ethylidene-1-hexan-3-ylpyrrol-2-imine?
The IUPAC name of ethane;(3Z)-3-ethylidene-1-hexan-3-ylpyrrol-2-imine (CID 164552181) is ethane;(3Z)-3-ethylidene-1-hexan-3-ylpyrrol-2-imine.
What is the SMILES notation for ethane;(3Z)-3-ethylidene-1-hexan-3-ylpyrrol-2-imine?
The canonical SMILES for ethane;(3Z)-3-ethylidene-1-hexan-3-ylpyrrol-2-imine is CC.[H]/N=C1C(=C/C)\C=CN\1C(CC)CCC.
What is the InChIKey of ethane;(3Z)-3-ethylidene-1-hexan-3-ylpyrrol-2-imine?
The InChIKey is INEAYIPUEURZCW-WONNPFSBSA-N. The full InChI is InChI=1S/C12H20N2.C2H6/c1-4-7-11(6-3)14-9-8-10(5-2)12(14)13;1-2/h5,8-9,11,13H,4,6-7H2,1-3H3;1-2H3/b10-5-,13-12+;.
What are the key properties of ethane;(3Z)-3-ethylidene-1-hexan-3-ylpyrrol-2-imine?
ethane;(3Z)-3-ethylidene-1-hexan-3-ylpyrrol-2-imine has a molecular weight of 222.38 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-3-ethylidene-1-hexan-3-ylpyrrol-2-imine is sourced from PubChem (CID 164552181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).