(5-ethenyl-5-methylcyclohepta-1,6-dien-1-yl)methyl-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-diethylazanium

C26H38N+ — CID 171488533

IUPAC(5-ethenyl-5-methylcyclohepta-1,6-dien-1-yl)methyl-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-diethylazanium
SMILESC=CC1(C)C=CC=C(C[N+](CC)(CC)CC2=CCCC(C)(C=C)C=C2)C=C1
InChIInChI=1S/C26H38N/c1-7-25(5)17-11-13-23(15-19-25)21-27(9-3,10-4)22-24-14-12-18-26(6,8-2)20-16-24/h7-8,11,13-17,19-20H,1-2,9-10,12,18,21-22H2,3-6H3/q+1
InChIKeyBCTXDGVCPZFBAJ-UHFFFAOYSA-N
MW364.60 g/mol
LogP6.56
Rot. Bonds8

About (5-ethenyl-5-methylcyclohepta-1,6-dien-1-yl)methyl-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-diethylazanium

(5-ethenyl-5-methylcyclohepta-1,6-dien-1-yl)methyl-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-diethylazanium (PubChem CID 171488533) has the molecular formula C26H38N+ and a molecular weight of 364.60 g/mol. Its IUPAC name is (5-ethenyl-5-methylcyclohepta-1,6-dien-1-yl)methyl-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-diethylazanium.

Molecular Properties

Compound Name(5-ethenyl-5-methylcyclohepta-1,6-dien-1-yl)methyl-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-diethylazanium
PubChem CID171488533
Molecular FormulaC26H38N+
Molecular Weight364.60 g/mol
Exact Mass364.30
IUPAC Name(5-ethenyl-5-methylcyclohepta-1,6-dien-1-yl)methyl-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-diethylazanium
SMILESC=CC1(C)C=CC=C(C[N+](CC)(CC)CC2=CCCC(C)(C=C)C=C2)C=C1
InChIInChI=1S/C26H38N/c1-7-25(5)17-11-13-23(15-19-25)21-27(9-3,10-4)22-24-14-12-18-26(6,8-2)20-16-24/h7-8,11,13-17,19-20H,1-2,9-10,12,18,21-22H2,3-6H3/q+1
InChIKeyBCTXDGVCPZFBAJ-UHFFFAOYSA-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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethenyl-5-methylcyclohepta-1,6-dien-1-yl)methyl-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-diethylazanium?
The IUPAC name of (5-ethenyl-5-methylcyclohepta-1,6-dien-1-yl)methyl-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-diethylazanium (CID 171488533) is (5-ethenyl-5-methylcyclohepta-1,6-dien-1-yl)methyl-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-diethylazanium.
What is the SMILES notation for (5-ethenyl-5-methylcyclohepta-1,6-dien-1-yl)methyl-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-diethylazanium?
The canonical SMILES for (5-ethenyl-5-methylcyclohepta-1,6-dien-1-yl)methyl-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-diethylazanium is C=CC1(C)C=CC=C(C[N+](CC)(CC)CC2=CCCC(C)(C=C)C=C2)C=C1.
What is the InChIKey of (5-ethenyl-5-methylcyclohepta-1,6-dien-1-yl)methyl-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-diethylazanium?
The InChIKey is BCTXDGVCPZFBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N/c1-7-25(5)17-11-13-23(15-19-25)21-27(9-3,10-4)22-24-14-12-18-26(6,8-2)20-16-24/h7-8,11,13-17,19-20H,1-2,9-10,12,18,21-22H2,3-6H3/q+1.
What are the key properties of (5-ethenyl-5-methylcyclohepta-1,6-dien-1-yl)methyl-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-diethylazanium?
(5-ethenyl-5-methylcyclohepta-1,6-dien-1-yl)methyl-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-diethylazanium 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 (5-ethenyl-5-methylcyclohepta-1,6-dien-1-yl)methyl-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-diethylazanium is sourced from PubChem (CID 171488533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).