4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium

C14H22N+ — CID 162436203

IUPAC4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium
SMILESC=C/C=C(\C=C)C1(C)C=[N+](C)C(C)(C)C1
InChIInChI=1S/C14H22N/c1-7-9-12(8-2)14(5)10-13(3,4)15(6)11-14/h7-9,11H,1-2,10H2,3-6H3/q+1/b12-9+
InChIKeyNSXMWJVWYCTNLS-FMIVXFBMSA-N
MW204.34 g/mol
LogP3.19
Rot. Bonds3

About 4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium

4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium (PubChem CID 162436203) has the molecular formula C14H22N+ and a molecular weight of 204.34 g/mol. Its IUPAC name is 4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium
PubChem CID162436203
Molecular FormulaC14H22N+
Molecular Weight204.34 g/mol
Exact Mass204.17
IUPAC Name4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium
SMILESC=C/C=C(\C=C)C1(C)C=[N+](C)C(C)(C)C1
InChIInChI=1S/C14H22N/c1-7-9-12(8-2)14(5)10-13(3,4)15(6)11-14/h7-9,11H,1-2,10H2,3-6H3/q+1/b12-9+
InChIKeyNSXMWJVWYCTNLS-FMIVXFBMSA-N
XLogP3.19
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium with MolForge

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Related Compounds

(4-Buta-1,3-dien-2-yl-1,4-diethylcyclobut-2-en-1-yl)-ethylidene-methylazanium
CID 123270803
4-ethenyl-6-ethyl-1-ethylidene-5,5-dimethyl-6-prop-1-en-2-yl-2H-pyridin-1-ium
CID 123655964
1-methyl-1-propyl-2H-pyrrolizin-4-ium
CID 153713852
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium
CID 162436202
2-methylpropane;1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium
CID 162436232
1,2,2,4-tetramethyl-4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]-3H-pyrrol-1-ium
CID 162436233

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium?
The IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium (CID 162436203) is 4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium.
What is the SMILES notation for 4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium?
The canonical SMILES for 4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium is C=C/C=C(\C=C)C1(C)C=[N+](C)C(C)(C)C1.
What is the InChIKey of 4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium?
The InChIKey is NSXMWJVWYCTNLS-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H22N/c1-7-9-12(8-2)14(5)10-13(3,4)15(6)11-14/h7-9,11H,1-2,10H2,3-6H3/q+1/b12-9+.
What are the key properties of 4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium?
4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium has a molecular weight of 204.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2,4-tetramethyl-3H-pyrrol-1-ium is sourced from PubChem (CID 162436203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).