4-cyclopentylbutyl-dimethyl-[2-[2-(trimethylazaniumyl)ethoxy]ethyl]azanium

C18H40N2O+2 — CID 176759020

IUPAC4-cyclopentylbutyl-dimethyl-[2-[2-(trimethylazaniumyl)ethoxy]ethyl]azanium
SMILESC[N+](C)(C)CCOCC[N+](C)(C)CCCCC1CCCC1
InChIInChI=1S/C18H40N2O/c1-19(2,3)14-16-21-17-15-20(4,5)13-9-8-12-18-10-6-7-11-18/h18H,6-17H2,1-5H3/q+2
InChIKeyHJFVZRHRVSQPAO-UHFFFAOYSA-N
MW300.53 g/mol
LogP3.15
Rot. Bonds11

About 4-cyclopentylbutyl-dimethyl-[2-[2-(trimethylazaniumyl)ethoxy]ethyl]azanium

4-cyclopentylbutyl-dimethyl-[2-[2-(trimethylazaniumyl)ethoxy]ethyl]azanium (PubChem CID 176759020) has the molecular formula C18H40N2O+2 and a molecular weight of 300.53 g/mol. Its IUPAC name is 4-cyclopentylbutyl-dimethyl-[2-[2-(trimethylazaniumyl)ethoxy]ethyl]azanium.

Molecular Properties

Compound Name4-cyclopentylbutyl-dimethyl-[2-[2-(trimethylazaniumyl)ethoxy]ethyl]azanium
PubChem CID176759020
Molecular FormulaC18H40N2O+2
Molecular Weight300.53 g/mol
Exact Mass300.31
IUPAC Name4-cyclopentylbutyl-dimethyl-[2-[2-(trimethylazaniumyl)ethoxy]ethyl]azanium
SMILESC[N+](C)(C)CCOCC[N+](C)(C)CCCCC1CCCC1
InChIInChI=1S/C18H40N2O/c1-19(2,3)14-16-21-17-15-20(4,5)13-9-8-12-18-10-6-7-11-18/h18H,6-17H2,1-5H3/q+2
InChIKeyHJFVZRHRVSQPAO-UHFFFAOYSA-N
XLogP3.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.53
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-cyclopentylbutyl-dimethyl-[2-[2-(trimethylazaniumyl)ethoxy]ethyl]azanium?
The IUPAC name of 4-cyclopentylbutyl-dimethyl-[2-[2-(trimethylazaniumyl)ethoxy]ethyl]azanium (CID 176759020) is 4-cyclopentylbutyl-dimethyl-[2-[2-(trimethylazaniumyl)ethoxy]ethyl]azanium.
What is the SMILES notation for 4-cyclopentylbutyl-dimethyl-[2-[2-(trimethylazaniumyl)ethoxy]ethyl]azanium?
The canonical SMILES for 4-cyclopentylbutyl-dimethyl-[2-[2-(trimethylazaniumyl)ethoxy]ethyl]azanium is C[N+](C)(C)CCOCC[N+](C)(C)CCCCC1CCCC1.
What is the InChIKey of 4-cyclopentylbutyl-dimethyl-[2-[2-(trimethylazaniumyl)ethoxy]ethyl]azanium?
The InChIKey is HJFVZRHRVSQPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N2O/c1-19(2,3)14-16-21-17-15-20(4,5)13-9-8-12-18-10-6-7-11-18/h18H,6-17H2,1-5H3/q+2.
What are the key properties of 4-cyclopentylbutyl-dimethyl-[2-[2-(trimethylazaniumyl)ethoxy]ethyl]azanium?
4-cyclopentylbutyl-dimethyl-[2-[2-(trimethylazaniumyl)ethoxy]ethyl]azanium has a molecular weight of 300.53 g/mol, XLogP of 3.15, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylbutyl-dimethyl-[2-[2-(trimethylazaniumyl)ethoxy]ethyl]azanium is sourced from PubChem (CID 176759020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).