2-ethylbut-3-enyl-[2-(5-ethylideneoctyl)-1-(3-methylbut-1-enyl)cyclopropyl]-dimethylazanium

C26H48N+ — CID 123312321

IUPAC2-ethylbut-3-enyl-[2-(5-ethylideneoctyl)-1-(3-methylbut-1-enyl)cyclopropyl]-dimethylazanium
SMILESC=CC(CC)C[N+](C)(C)C1(C=CC(C)C)CC1CCCCC(=CC)CCC
InChIInChI=1S/C26H48N/c1-9-15-24(12-4)16-13-14-17-25-20-26(25,19-18-22(5)6)27(7,8)21-23(10-2)11-3/h10,12,18-19,22-23,25H,2,9,11,13-17,20-21H2,1,3-8H3/q+1
InChIKeyVRRXKYMUXMLEQS-UHFFFAOYSA-N
MW374.68 g/mol
LogP7.55
Rot. Bonds14

About 2-ethylbut-3-enyl-[2-(5-ethylideneoctyl)-1-(3-methylbut-1-enyl)cyclopropyl]-dimethylazanium

2-ethylbut-3-enyl-[2-(5-ethylideneoctyl)-1-(3-methylbut-1-enyl)cyclopropyl]-dimethylazanium (PubChem CID 123312321) has the molecular formula C26H48N+ and a molecular weight of 374.68 g/mol. Its IUPAC name is 2-ethylbut-3-enyl-[2-(5-ethylideneoctyl)-1-(3-methylbut-1-enyl)cyclopropyl]-dimethylazanium.

Molecular Properties

Compound Name2-ethylbut-3-enyl-[2-(5-ethylideneoctyl)-1-(3-methylbut-1-enyl)cyclopropyl]-dimethylazanium
PubChem CID123312321
Molecular FormulaC26H48N+
Molecular Weight374.68 g/mol
Exact Mass374.38
IUPAC Name2-ethylbut-3-enyl-[2-(5-ethylideneoctyl)-1-(3-methylbut-1-enyl)cyclopropyl]-dimethylazanium
SMILESC=CC(CC)C[N+](C)(C)C1(C=CC(C)C)CC1CCCCC(=CC)CCC
InChIInChI=1S/C26H48N/c1-9-15-24(12-4)16-13-14-17-25-20-26(25,19-18-22(5)6)27(7,8)21-23(10-2)11-3/h10,12,18-19,22-23,25H,2,9,11,13-17,20-21H2,1,3-8H3/q+1
InChIKeyVRRXKYMUXMLEQS-UHFFFAOYSA-N
XLogP7.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.68
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-ethylbut-3-enyl-[2-(5-ethylideneoctyl)-1-(3-methylbut-1-enyl)cyclopropyl]-dimethylazanium?
The IUPAC name of 2-ethylbut-3-enyl-[2-(5-ethylideneoctyl)-1-(3-methylbut-1-enyl)cyclopropyl]-dimethylazanium (CID 123312321) is 2-ethylbut-3-enyl-[2-(5-ethylideneoctyl)-1-(3-methylbut-1-enyl)cyclopropyl]-dimethylazanium.
What is the SMILES notation for 2-ethylbut-3-enyl-[2-(5-ethylideneoctyl)-1-(3-methylbut-1-enyl)cyclopropyl]-dimethylazanium?
The canonical SMILES for 2-ethylbut-3-enyl-[2-(5-ethylideneoctyl)-1-(3-methylbut-1-enyl)cyclopropyl]-dimethylazanium is C=CC(CC)C[N+](C)(C)C1(C=CC(C)C)CC1CCCCC(=CC)CCC.
What is the InChIKey of 2-ethylbut-3-enyl-[2-(5-ethylideneoctyl)-1-(3-methylbut-1-enyl)cyclopropyl]-dimethylazanium?
The InChIKey is VRRXKYMUXMLEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N/c1-9-15-24(12-4)16-13-14-17-25-20-26(25,19-18-22(5)6)27(7,8)21-23(10-2)11-3/h10,12,18-19,22-23,25H,2,9,11,13-17,20-21H2,1,3-8H3/q+1.
What are the key properties of 2-ethylbut-3-enyl-[2-(5-ethylideneoctyl)-1-(3-methylbut-1-enyl)cyclopropyl]-dimethylazanium?
2-ethylbut-3-enyl-[2-(5-ethylideneoctyl)-1-(3-methylbut-1-enyl)cyclopropyl]-dimethylazanium has a molecular weight of 374.68 g/mol, XLogP of 7.55, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbut-3-enyl-[2-(5-ethylideneoctyl)-1-(3-methylbut-1-enyl)cyclopropyl]-dimethylazanium is sourced from PubChem (CID 123312321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).