2-[4-[2-(9-chloroacridin-10-ium-10-yl)ethyl]piperazin-1-yl]-N,N-diethylethanamine

C25H34ClN4+ — CID 88655025

IUPAC2-[4-[2-(9-chloroacridin-10-ium-10-yl)ethyl]piperazin-1-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCN1CCN(CC[n+]2c3ccccc3c(Cl)c3ccccc32)CC1
InChIInChI=1S/C25H34ClN4/c1-3-27(4-2)13-14-28-15-17-29(18-16-28)19-20-30-23-11-7-5-9-21(23)25(26)22-10-6-8-12-24(22)30/h5-12H,3-4,13-20H2,1-2H3/q+1
InChIKeyQZWBWJXOWFOJJS-UHFFFAOYSA-N
MW426.03 g/mol
LogP3.89
Rot. Bonds8

About 2-[4-[2-(9-chloroacridin-10-ium-10-yl)ethyl]piperazin-1-yl]-N,N-diethylethanamine

2-[4-[2-(9-chloroacridin-10-ium-10-yl)ethyl]piperazin-1-yl]-N,N-diethylethanamine (PubChem CID 88655025) has the molecular formula C25H34ClN4+ and a molecular weight of 426.03 g/mol. Its IUPAC name is 2-[4-[2-(9-chloroacridin-10-ium-10-yl)ethyl]piperazin-1-yl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[4-[2-(9-chloroacridin-10-ium-10-yl)ethyl]piperazin-1-yl]-N,N-diethylethanamine
PubChem CID88655025
Molecular FormulaC25H34ClN4+
Molecular Weight426.03 g/mol
Exact Mass425.25
IUPAC Name2-[4-[2-(9-chloroacridin-10-ium-10-yl)ethyl]piperazin-1-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCN1CCN(CC[n+]2c3ccccc3c(Cl)c3ccccc32)CC1
InChIInChI=1S/C25H34ClN4/c1-3-27(4-2)13-14-28-15-17-29(18-16-28)19-20-30-23-11-7-5-9-21(23)25(26)22-10-6-8-12-24(22)30/h5-12H,3-4,13-20H2,1-2H3/q+1
InChIKeyQZWBWJXOWFOJJS-UHFFFAOYSA-N
XLogP3.89
TPSA13.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.03
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(9-chloroacridin-10-ium-10-yl)ethyl]piperazin-1-yl]-N,N-diethylethanamine?
The IUPAC name of 2-[4-[2-(9-chloroacridin-10-ium-10-yl)ethyl]piperazin-1-yl]-N,N-diethylethanamine (CID 88655025) is 2-[4-[2-(9-chloroacridin-10-ium-10-yl)ethyl]piperazin-1-yl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[4-[2-(9-chloroacridin-10-ium-10-yl)ethyl]piperazin-1-yl]-N,N-diethylethanamine?
The canonical SMILES for 2-[4-[2-(9-chloroacridin-10-ium-10-yl)ethyl]piperazin-1-yl]-N,N-diethylethanamine is CCN(CC)CCN1CCN(CC[n+]2c3ccccc3c(Cl)c3ccccc32)CC1.
What is the InChIKey of 2-[4-[2-(9-chloroacridin-10-ium-10-yl)ethyl]piperazin-1-yl]-N,N-diethylethanamine?
The InChIKey is QZWBWJXOWFOJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN4/c1-3-27(4-2)13-14-28-15-17-29(18-16-28)19-20-30-23-11-7-5-9-21(23)25(26)22-10-6-8-12-24(22)30/h5-12H,3-4,13-20H2,1-2H3/q+1.
What are the key properties of 2-[4-[2-(9-chloroacridin-10-ium-10-yl)ethyl]piperazin-1-yl]-N,N-diethylethanamine?
2-[4-[2-(9-chloroacridin-10-ium-10-yl)ethyl]piperazin-1-yl]-N,N-diethylethanamine has a molecular weight of 426.03 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(9-chloroacridin-10-ium-10-yl)ethyl]piperazin-1-yl]-N,N-diethylethanamine is sourced from PubChem (CID 88655025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).