ethane;ethenylidene-[(3Z)-3-ethylidene-1-methylpyrrol-2-ylidene]azanium

C11H17N2+ — CID 178026721

IUPACethane;ethenylidene-[(3Z)-3-ethylidene-1-methylpyrrol-2-ylidene]azanium
SMILESC=C=[N+]=C1/C(=C\C)C=CN1C.CC
InChIInChI=1S/C9H11N2.C2H6/c1-4-8-6-7-11(3)9(8)10-5-2;1-2/h4,6-7H,2H2,1,3H3;1-2H3/q+1;/b8-4-;
InChIKeyIVDCGOYJCSQULI-ZYFYRQFPSA-N
MW177.27 g/mol
LogP1.74
Rot. Bonds

About ethane;ethenylidene-[(3Z)-3-ethylidene-1-methylpyrrol-2-ylidene]azanium

ethane;ethenylidene-[(3Z)-3-ethylidene-1-methylpyrrol-2-ylidene]azanium (PubChem CID 178026721) has the molecular formula C11H17N2+ and a molecular weight of 177.27 g/mol. Its IUPAC name is ethane;ethenylidene-[(3Z)-3-ethylidene-1-methylpyrrol-2-ylidene]azanium.

Molecular Properties

Compound Nameethane;ethenylidene-[(3Z)-3-ethylidene-1-methylpyrrol-2-ylidene]azanium
PubChem CID178026721
Molecular FormulaC11H17N2+
Molecular Weight177.27 g/mol
Exact Mass177.14
IUPAC Nameethane;ethenylidene-[(3Z)-3-ethylidene-1-methylpyrrol-2-ylidene]azanium
SMILESC=C=[N+]=C1/C(=C\C)C=CN1C.CC
InChIInChI=1S/C9H11N2.C2H6/c1-4-8-6-7-11(3)9(8)10-5-2;1-2/h4,6-7H,2H2,1,3H3;1-2H3/q+1;/b8-4-;
InChIKeyIVDCGOYJCSQULI-ZYFYRQFPSA-N
XLogP1.74
TPSA17.34 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethenylidene-[(3Z)-3-ethylidene-1-methylpyrrol-2-ylidene]azanium?
The IUPAC name of ethane;ethenylidene-[(3Z)-3-ethylidene-1-methylpyrrol-2-ylidene]azanium (CID 178026721) is ethane;ethenylidene-[(3Z)-3-ethylidene-1-methylpyrrol-2-ylidene]azanium.
What is the SMILES notation for ethane;ethenylidene-[(3Z)-3-ethylidene-1-methylpyrrol-2-ylidene]azanium?
The canonical SMILES for ethane;ethenylidene-[(3Z)-3-ethylidene-1-methylpyrrol-2-ylidene]azanium is C=C=[N+]=C1/C(=C\C)C=CN1C.CC.
What is the InChIKey of ethane;ethenylidene-[(3Z)-3-ethylidene-1-methylpyrrol-2-ylidene]azanium?
The InChIKey is IVDCGOYJCSQULI-ZYFYRQFPSA-N. The full InChI is InChI=1S/C9H11N2.C2H6/c1-4-8-6-7-11(3)9(8)10-5-2;1-2/h4,6-7H,2H2,1,3H3;1-2H3/q+1;/b8-4-;.
What are the key properties of ethane;ethenylidene-[(3Z)-3-ethylidene-1-methylpyrrol-2-ylidene]azanium?
ethane;ethenylidene-[(3Z)-3-ethylidene-1-methylpyrrol-2-ylidene]azanium has a molecular weight of 177.27 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethenylidene-[(3Z)-3-ethylidene-1-methylpyrrol-2-ylidene]azanium is sourced from PubChem (CID 178026721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).