4-[(3E)-hexa-1,3,5-trien-3-yl]-2,2-dimethyl-1-(2,4,6-trimethylphenyl)-3,4-dihydropyrrol-1-ium

C21H28N+ — CID 167496237

IUPAC4-[(3E)-hexa-1,3,5-trien-3-yl]-2,2-dimethyl-1-(2,4,6-trimethylphenyl)-3,4-dihydropyrrol-1-ium
SMILESC=C/C=C(\C=C)C1C=[N+](c2c(C)cc(C)cc2C)C(C)(C)C1
InChIInChI=1S/C21H28N/c1-8-10-18(9-2)19-13-21(6,7)22(14-19)20-16(4)11-15(3)12-17(20)5/h8-12,14,19H,1-2,13H2,3-7H3/q+1/b18-10+
InChIKeyVRSGANSZMXNNMD-VCHYOVAHSA-N
MW294.46 g/mol
LogP5.42
Rot. Bonds4

About 4-[(3E)-hexa-1,3,5-trien-3-yl]-2,2-dimethyl-1-(2,4,6-trimethylphenyl)-3,4-dihydropyrrol-1-ium

4-[(3E)-hexa-1,3,5-trien-3-yl]-2,2-dimethyl-1-(2,4,6-trimethylphenyl)-3,4-dihydropyrrol-1-ium (PubChem CID 167496237) has the molecular formula C21H28N+ and a molecular weight of 294.46 g/mol. Its IUPAC name is 4-[(3E)-hexa-1,3,5-trien-3-yl]-2,2-dimethyl-1-(2,4,6-trimethylphenyl)-3,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name4-[(3E)-hexa-1,3,5-trien-3-yl]-2,2-dimethyl-1-(2,4,6-trimethylphenyl)-3,4-dihydropyrrol-1-ium
PubChem CID167496237
Molecular FormulaC21H28N+
Molecular Weight294.46 g/mol
Exact Mass294.22
IUPAC Name4-[(3E)-hexa-1,3,5-trien-3-yl]-2,2-dimethyl-1-(2,4,6-trimethylphenyl)-3,4-dihydropyrrol-1-ium
SMILESC=C/C=C(\C=C)C1C=[N+](c2c(C)cc(C)cc2C)C(C)(C)C1
InChIInChI=1S/C21H28N/c1-8-10-18(9-2)19-13-21(6,7)22(14-19)20-16(4)11-15(3)12-17(20)5/h8-12,14,19H,1-2,13H2,3-7H3/q+1/b18-10+
InChIKeyVRSGANSZMXNNMD-VCHYOVAHSA-N
XLogP5.42
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 55.42
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'}

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Related Compounds

2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)-3H-pyrrol-1-ium
CID 153434958
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CID 168947702
[(3E)-hexa-1,3,5-trien-3-yl]cyclopropane
CID 142446147
2,4,4-trimethyl-1-[(2,4,6-trimethylphenyl)methyl]cyclopentan-1-ol
CID 106663682
3,3-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]cyclopentan-1-amine
CID 114544213
(2E)-1-(5,7-dimethyl-1-benzofuran-2-yl)-2-ethenylpenta-2,4-dien-1-ol;ethane
CID 156724796
(2E)-1-(5,7-dimethyl-1-benzofuran-2-yl)-2-ethenylpenta-2,4-dien-1-ol;ethane
CID 156724733
2-[(2E)-2-ethenylpenta-2,4-dienyl]-1,1,6-trimethyl-3,4-dihydroisoquinoline
CID 178029174
2-ethenyl-1,3,5-trimethylbenzene
CID 158735169
(1R)-3,3,4,6-tetramethyl-1,2-dihydroinden-1-ol
CID 79838530
1-(2-fluoro-4,6-dimethylphenyl)-2,4,4-trimethylcyclohexan-1-ol
CID 106880494
3,6,6-trimethyl-2,4-bis(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.1.0]hex-2-ene-1,5-diol
CID 139244821

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]-2,2-dimethyl-1-(2,4,6-trimethylphenyl)-3,4-dihydropyrrol-1-ium?
The IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]-2,2-dimethyl-1-(2,4,6-trimethylphenyl)-3,4-dihydropyrrol-1-ium (CID 167496237) is 4-[(3E)-hexa-1,3,5-trien-3-yl]-2,2-dimethyl-1-(2,4,6-trimethylphenyl)-3,4-dihydropyrrol-1-ium.
What is the SMILES notation for 4-[(3E)-hexa-1,3,5-trien-3-yl]-2,2-dimethyl-1-(2,4,6-trimethylphenyl)-3,4-dihydropyrrol-1-ium?
The canonical SMILES for 4-[(3E)-hexa-1,3,5-trien-3-yl]-2,2-dimethyl-1-(2,4,6-trimethylphenyl)-3,4-dihydropyrrol-1-ium is C=C/C=C(\C=C)C1C=[N+](c2c(C)cc(C)cc2C)C(C)(C)C1.
What is the InChIKey of 4-[(3E)-hexa-1,3,5-trien-3-yl]-2,2-dimethyl-1-(2,4,6-trimethylphenyl)-3,4-dihydropyrrol-1-ium?
The InChIKey is VRSGANSZMXNNMD-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H28N/c1-8-10-18(9-2)19-13-21(6,7)22(14-19)20-16(4)11-15(3)12-17(20)5/h8-12,14,19H,1-2,13H2,3-7H3/q+1/b18-10+.
What are the key properties of 4-[(3E)-hexa-1,3,5-trien-3-yl]-2,2-dimethyl-1-(2,4,6-trimethylphenyl)-3,4-dihydropyrrol-1-ium?
4-[(3E)-hexa-1,3,5-trien-3-yl]-2,2-dimethyl-1-(2,4,6-trimethylphenyl)-3,4-dihydropyrrol-1-ium has a molecular weight of 294.46 g/mol, XLogP of 5.42, 4 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]-2,2-dimethyl-1-(2,4,6-trimethylphenyl)-3,4-dihydropyrrol-1-ium is sourced from PubChem (CID 167496237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).