4-(4-chlorophenyl)butyl-diethyl-heptylazanium

C21H37ClN+ — CID 2798

IUPAC4-(4-chlorophenyl)butyl-diethyl-heptylazanium
SMILESCCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1
InChIInChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1
InChIKeyWPSYTTKBGAZSCX-UHFFFAOYSA-N
MW338.99 g/mol
LogP6.49
Rot. Bonds13

About 4-(4-chlorophenyl)butyl-diethyl-heptylazanium

4-(4-chlorophenyl)butyl-diethyl-heptylazanium (PubChem CID 2798) has the molecular formula C21H37ClN+ and a molecular weight of 338.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)butyl-diethyl-heptylazanium.

Molecular Properties

Compound Name4-(4-chlorophenyl)butyl-diethyl-heptylazanium
PubChem CID2798
Molecular FormulaC21H37ClN+
Molecular Weight338.99 g/mol
Exact Mass338.26
IUPAC Name4-(4-chlorophenyl)butyl-diethyl-heptylazanium
SMILESCCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1
InChIInChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1
InChIKeyWPSYTTKBGAZSCX-UHFFFAOYSA-N
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.99
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)butyl-diethyl-heptylazanium?
The IUPAC name of 4-(4-chlorophenyl)butyl-diethyl-heptylazanium (CID 2798) is 4-(4-chlorophenyl)butyl-diethyl-heptylazanium.
What is the SMILES notation for 4-(4-chlorophenyl)butyl-diethyl-heptylazanium?
The canonical SMILES for 4-(4-chlorophenyl)butyl-diethyl-heptylazanium is CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)butyl-diethyl-heptylazanium?
The InChIKey is WPSYTTKBGAZSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1.
What are the key properties of 4-(4-chlorophenyl)butyl-diethyl-heptylazanium?
4-(4-chlorophenyl)butyl-diethyl-heptylazanium has a molecular weight of 338.99 g/mol, XLogP of 6.49, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)butyl-diethyl-heptylazanium is sourced from PubChem (CID 2798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).