1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1-[(2E,3Z)-2-ethylidene-5,5-dimethylhepta-3,6-dienyl]pyrrolidin-1-ium

C26H38N+ — CID 171488534

IUPAC1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1-[(2E,3Z)-2-ethylidene-5,5-dimethylhepta-3,6-dienyl]pyrrolidin-1-ium
SMILESC=CC1(C)C=CC=C(C[N+]2(CC(/C=C\C(C)(C)C=C)=C/C)CCCC2)C=C1
InChIInChI=1S/C26H38N/c1-7-23(14-17-25(4,5)8-2)21-27(19-10-11-20-27)22-24-13-12-16-26(6,9-3)18-15-24/h7-9,12-18H,2-3,10-11,19-22H2,1,4-6H3/q+1/b17-14-,23-7+
InChIKeyCAYMKQBTHLZJQL-IUDWCVQXSA-N
MW364.60 g/mol
LogP6.56
Rot. Bonds8

About 1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1-[(2E,3Z)-2-ethylidene-5,5-dimethylhepta-3,6-dienyl]pyrrolidin-1-ium

1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1-[(2E,3Z)-2-ethylidene-5,5-dimethylhepta-3,6-dienyl]pyrrolidin-1-ium (PubChem CID 171488534) has the molecular formula C26H38N+ and a molecular weight of 364.60 g/mol. Its IUPAC name is 1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1-[(2E,3Z)-2-ethylidene-5,5-dimethylhepta-3,6-dienyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1-[(2E,3Z)-2-ethylidene-5,5-dimethylhepta-3,6-dienyl]pyrrolidin-1-ium
PubChem CID171488534
Molecular FormulaC26H38N+
Molecular Weight364.60 g/mol
Exact Mass364.30
IUPAC Name1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1-[(2E,3Z)-2-ethylidene-5,5-dimethylhepta-3,6-dienyl]pyrrolidin-1-ium
SMILESC=CC1(C)C=CC=C(C[N+]2(CC(/C=C\C(C)(C)C=C)=C/C)CCCC2)C=C1
InChIInChI=1S/C26H38N/c1-7-23(14-17-25(4,5)8-2)21-27(19-10-11-20-27)22-24-13-12-16-26(6,9-3)18-15-24/h7-9,12-18H,2-3,10-11,19-22H2,1,4-6H3/q+1/b17-14-,23-7+
InChIKeyCAYMKQBTHLZJQL-IUDWCVQXSA-N
XLogP6.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1-[(2E,3Z)-2-ethylidene-5,5-dimethylhepta-3,6-dienyl]pyrrolidin-1-ium?
The IUPAC name of 1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1-[(2E,3Z)-2-ethylidene-5,5-dimethylhepta-3,6-dienyl]pyrrolidin-1-ium (CID 171488534) is 1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1-[(2E,3Z)-2-ethylidene-5,5-dimethylhepta-3,6-dienyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1-[(2E,3Z)-2-ethylidene-5,5-dimethylhepta-3,6-dienyl]pyrrolidin-1-ium?
The canonical SMILES for 1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1-[(2E,3Z)-2-ethylidene-5,5-dimethylhepta-3,6-dienyl]pyrrolidin-1-ium is C=CC1(C)C=CC=C(C[N+]2(CC(/C=C\C(C)(C)C=C)=C/C)CCCC2)C=C1.
What is the InChIKey of 1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1-[(2E,3Z)-2-ethylidene-5,5-dimethylhepta-3,6-dienyl]pyrrolidin-1-ium?
The InChIKey is CAYMKQBTHLZJQL-IUDWCVQXSA-N. The full InChI is InChI=1S/C26H38N/c1-7-23(14-17-25(4,5)8-2)21-27(19-10-11-20-27)22-24-13-12-16-26(6,9-3)18-15-24/h7-9,12-18H,2-3,10-11,19-22H2,1,4-6H3/q+1/b17-14-,23-7+.
What are the key properties of 1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1-[(2E,3Z)-2-ethylidene-5,5-dimethylhepta-3,6-dienyl]pyrrolidin-1-ium?
1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1-[(2E,3Z)-2-ethylidene-5,5-dimethylhepta-3,6-dienyl]pyrrolidin-1-ium has a molecular weight of 364.60 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1-[(2E,3Z)-2-ethylidene-5,5-dimethylhepta-3,6-dienyl]pyrrolidin-1-ium is sourced from PubChem (CID 171488534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).