6-ethenyl-2-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,6-dimethyl-1,3-dihydrocyclohepta[c]pyrrol-2-ium

C24H30N+ — CID 174297641

IUPAC6-ethenyl-2-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,6-dimethyl-1,3-dihydrocyclohepta[c]pyrrol-2-ium
SMILESC=CC1(C)C=CC=C(C[N+]2(C)CC3=C(C=CC(C)(C=C)C=C3)C2)C=C1
InChIInChI=1S/C24H30N/c1-6-23(3)13-8-9-20(10-14-23)17-25(5)18-21-11-15-24(4,7-2)16-12-22(21)19-25/h6-16H,1-2,17-19H2,3-5H3/q+1
InChIKeyRQHXEQBNJZLDKA-UHFFFAOYSA-N
MW332.51 g/mol
LogP5.31
Rot. Bonds4

About 6-ethenyl-2-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,6-dimethyl-1,3-dihydrocyclohepta[c]pyrrol-2-ium

6-ethenyl-2-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,6-dimethyl-1,3-dihydrocyclohepta[c]pyrrol-2-ium (PubChem CID 174297641) has the molecular formula C24H30N+ and a molecular weight of 332.51 g/mol. Its IUPAC name is 6-ethenyl-2-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,6-dimethyl-1,3-dihydrocyclohepta[c]pyrrol-2-ium.

Molecular Properties

Compound Name6-ethenyl-2-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,6-dimethyl-1,3-dihydrocyclohepta[c]pyrrol-2-ium
PubChem CID174297641
Molecular FormulaC24H30N+
Molecular Weight332.51 g/mol
Exact Mass332.24
IUPAC Name6-ethenyl-2-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,6-dimethyl-1,3-dihydrocyclohepta[c]pyrrol-2-ium
SMILESC=CC1(C)C=CC=C(C[N+]2(C)CC3=C(C=CC(C)(C=C)C=C3)C2)C=C1
InChIInChI=1S/C24H30N/c1-6-23(3)13-8-9-20(10-14-23)17-25(5)18-21-11-15-24(4,7-2)16-12-22(21)19-25/h6-16H,1-2,17-19H2,3-5H3/q+1
InChIKeyRQHXEQBNJZLDKA-UHFFFAOYSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-2-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,6-dimethyl-1,3-dihydrocyclohepta[c]pyrrol-2-ium?
The IUPAC name of 6-ethenyl-2-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,6-dimethyl-1,3-dihydrocyclohepta[c]pyrrol-2-ium (CID 174297641) is 6-ethenyl-2-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,6-dimethyl-1,3-dihydrocyclohepta[c]pyrrol-2-ium.
What is the SMILES notation for 6-ethenyl-2-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,6-dimethyl-1,3-dihydrocyclohepta[c]pyrrol-2-ium?
The canonical SMILES for 6-ethenyl-2-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,6-dimethyl-1,3-dihydrocyclohepta[c]pyrrol-2-ium is C=CC1(C)C=CC=C(C[N+]2(C)CC3=C(C=CC(C)(C=C)C=C3)C2)C=C1.
What is the InChIKey of 6-ethenyl-2-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,6-dimethyl-1,3-dihydrocyclohepta[c]pyrrol-2-ium?
The InChIKey is RQHXEQBNJZLDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N/c1-6-23(3)13-8-9-20(10-14-23)17-25(5)18-21-11-15-24(4,7-2)16-12-22(21)19-25/h6-16H,1-2,17-19H2,3-5H3/q+1.
What are the key properties of 6-ethenyl-2-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,6-dimethyl-1,3-dihydrocyclohepta[c]pyrrol-2-ium?
6-ethenyl-2-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,6-dimethyl-1,3-dihydrocyclohepta[c]pyrrol-2-ium has a molecular weight of 332.51 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-2-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,6-dimethyl-1,3-dihydrocyclohepta[c]pyrrol-2-ium is sourced from PubChem (CID 174297641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).