(3Z)-5-[2-(5-ethenyl-1,3,3,4-tetramethylpyrrol-2-ylidene)ethylidene]-1-methyl-2H-azecin-1-ium

C22H29N2+ — CID 145020263

IUPAC(3Z)-5-[2-(5-ethenyl-1,3,3,4-tetramethylpyrrol-2-ylidene)ethylidene]-1-methyl-2H-azecin-1-ium
SMILESC=CC1=C(C)C(C)(C)C(=CC=C2C=CC=C/C=[N+](\C)C/C=C\2)N1C
InChIInChI=1S/C22H29N2/c1-7-20-18(2)22(3,4)21(24(20)6)15-14-19-12-9-8-10-16-23(5)17-11-13-19/h7-16H,1,17H2,2-6H3/q+1/b13-11-
InChIKeySSLYXWRPCRUNNY-QBFSEMIESA-N
MW321.49 g/mol
LogP4.62
Rot. Bonds2

About (3Z)-5-[2-(5-ethenyl-1,3,3,4-tetramethylpyrrol-2-ylidene)ethylidene]-1-methyl-2H-azecin-1-ium

(3Z)-5-[2-(5-ethenyl-1,3,3,4-tetramethylpyrrol-2-ylidene)ethylidene]-1-methyl-2H-azecin-1-ium (PubChem CID 145020263) has the molecular formula C22H29N2+ and a molecular weight of 321.49 g/mol. Its IUPAC name is (3Z)-5-[2-(5-ethenyl-1,3,3,4-tetramethylpyrrol-2-ylidene)ethylidene]-1-methyl-2H-azecin-1-ium.

Molecular Properties

Compound Name(3Z)-5-[2-(5-ethenyl-1,3,3,4-tetramethylpyrrol-2-ylidene)ethylidene]-1-methyl-2H-azecin-1-ium
PubChem CID145020263
Molecular FormulaC22H29N2+
Molecular Weight321.49 g/mol
Exact Mass321.23
IUPAC Name(3Z)-5-[2-(5-ethenyl-1,3,3,4-tetramethylpyrrol-2-ylidene)ethylidene]-1-methyl-2H-azecin-1-ium
SMILESC=CC1=C(C)C(C)(C)C(=CC=C2C=CC=C/C=[N+](\C)C/C=C\2)N1C
InChIInChI=1S/C22H29N2/c1-7-20-18(2)22(3,4)21(24(20)6)15-14-19-12-9-8-10-16-23(5)17-11-13-19/h7-16H,1,17H2,2-6H3/q+1/b13-11-
InChIKeySSLYXWRPCRUNNY-QBFSEMIESA-N
XLogP4.62
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[2-(5-ethenyl-1,3,3,4-tetramethylpyrrol-2-ylidene)ethylidene]-1-methyl-2H-azecin-1-ium?
The IUPAC name of (3Z)-5-[2-(5-ethenyl-1,3,3,4-tetramethylpyrrol-2-ylidene)ethylidene]-1-methyl-2H-azecin-1-ium (CID 145020263) is (3Z)-5-[2-(5-ethenyl-1,3,3,4-tetramethylpyrrol-2-ylidene)ethylidene]-1-methyl-2H-azecin-1-ium.
What is the SMILES notation for (3Z)-5-[2-(5-ethenyl-1,3,3,4-tetramethylpyrrol-2-ylidene)ethylidene]-1-methyl-2H-azecin-1-ium?
The canonical SMILES for (3Z)-5-[2-(5-ethenyl-1,3,3,4-tetramethylpyrrol-2-ylidene)ethylidene]-1-methyl-2H-azecin-1-ium is C=CC1=C(C)C(C)(C)C(=CC=C2C=CC=C/C=[N+](\C)C/C=C\2)N1C.
What is the InChIKey of (3Z)-5-[2-(5-ethenyl-1,3,3,4-tetramethylpyrrol-2-ylidene)ethylidene]-1-methyl-2H-azecin-1-ium?
The InChIKey is SSLYXWRPCRUNNY-QBFSEMIESA-N. The full InChI is InChI=1S/C22H29N2/c1-7-20-18(2)22(3,4)21(24(20)6)15-14-19-12-9-8-10-16-23(5)17-11-13-19/h7-16H,1,17H2,2-6H3/q+1/b13-11-.
What are the key properties of (3Z)-5-[2-(5-ethenyl-1,3,3,4-tetramethylpyrrol-2-ylidene)ethylidene]-1-methyl-2H-azecin-1-ium?
(3Z)-5-[2-(5-ethenyl-1,3,3,4-tetramethylpyrrol-2-ylidene)ethylidene]-1-methyl-2H-azecin-1-ium has a molecular weight of 321.49 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[2-(5-ethenyl-1,3,3,4-tetramethylpyrrol-2-ylidene)ethylidene]-1-methyl-2H-azecin-1-ium is sourced from PubChem (CID 145020263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).