3-(4-chlorophenyl)prop-2-ynyl-diethyl-heptylazanium

C20H31ClN+ — CID 72793306

IUPAC3-(4-chlorophenyl)prop-2-ynyl-diethyl-heptylazanium
SMILESCCCCCCC[N+](CC)(CC)CC#Cc1ccc(Cl)cc1
InChIInChI=1S/C20H31ClN/c1-4-7-8-9-10-17-22(5-2,6-3)18-11-12-19-13-15-20(21)16-14-19/h13-16H,4-10,17-18H2,1-3H3/q+1
InChIKeyAMXUYPNCPDZBFZ-UHFFFAOYSA-N
MW320.93 g/mol
LogP5.52
Rot. Bonds9

About 3-(4-chlorophenyl)prop-2-ynyl-diethyl-heptylazanium

3-(4-chlorophenyl)prop-2-ynyl-diethyl-heptylazanium (PubChem CID 72793306) has the molecular formula C20H31ClN+ and a molecular weight of 320.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)prop-2-ynyl-diethyl-heptylazanium.

Molecular Properties

Compound Name3-(4-chlorophenyl)prop-2-ynyl-diethyl-heptylazanium
PubChem CID72793306
Molecular FormulaC20H31ClN+
Molecular Weight320.93 g/mol
Exact Mass320.21
IUPAC Name3-(4-chlorophenyl)prop-2-ynyl-diethyl-heptylazanium
SMILESCCCCCCC[N+](CC)(CC)CC#Cc1ccc(Cl)cc1
InChIInChI=1S/C20H31ClN/c1-4-7-8-9-10-17-22(5-2,6-3)18-11-12-19-13-15-20(21)16-14-19/h13-16H,4-10,17-18H2,1-3H3/q+1
InChIKeyAMXUYPNCPDZBFZ-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.93
LogP ≤ 55.52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)prop-2-ynyl-diethyl-heptylazanium?
The IUPAC name of 3-(4-chlorophenyl)prop-2-ynyl-diethyl-heptylazanium (CID 72793306) is 3-(4-chlorophenyl)prop-2-ynyl-diethyl-heptylazanium.
What is the SMILES notation for 3-(4-chlorophenyl)prop-2-ynyl-diethyl-heptylazanium?
The canonical SMILES for 3-(4-chlorophenyl)prop-2-ynyl-diethyl-heptylazanium is CCCCCCC[N+](CC)(CC)CC#Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)prop-2-ynyl-diethyl-heptylazanium?
The InChIKey is AMXUYPNCPDZBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN/c1-4-7-8-9-10-17-22(5-2,6-3)18-11-12-19-13-15-20(21)16-14-19/h13-16H,4-10,17-18H2,1-3H3/q+1.
What are the key properties of 3-(4-chlorophenyl)prop-2-ynyl-diethyl-heptylazanium?
3-(4-chlorophenyl)prop-2-ynyl-diethyl-heptylazanium has a molecular weight of 320.93 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)prop-2-ynyl-diethyl-heptylazanium is sourced from PubChem (CID 72793306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).