4,5-dichloro-3,6-bis(3-piperidin-1-ylpropoxy)acridine

C29H37Cl2N3O2 — CID 20553458

IUPAC4,5-dichloro-3,6-bis(3-piperidin-1-ylpropoxy)acridine
SMILESClc1c(OCCCN2CCCCC2)ccc2cc3ccc(OCCCN4CCCCC4)c(Cl)c3nc12
InChIInChI=1S/C29H37Cl2N3O2/c30-26-24(35-19-7-17-33-13-3-1-4-14-33)11-9-22-21-23-10-12-25(27(31)29(23)32-28(22)26)36-20-8-18-34-15-5-2-6-16-34/h9-12,21H,1-8,13-20H2
InChIKeyIEBBBTWYFONAJO-UHFFFAOYSA-N
MW530.54 g/mol
LogP7.20
Rot. Bonds10

About 4,5-dichloro-3,6-bis(3-piperidin-1-ylpropoxy)acridine

4,5-dichloro-3,6-bis(3-piperidin-1-ylpropoxy)acridine (PubChem CID 20553458) has the molecular formula C29H37Cl2N3O2 and a molecular weight of 530.54 g/mol. Its IUPAC name is 4,5-dichloro-3,6-bis(3-piperidin-1-ylpropoxy)acridine.

Molecular Properties

Compound Name4,5-dichloro-3,6-bis(3-piperidin-1-ylpropoxy)acridine
PubChem CID20553458
Molecular FormulaC29H37Cl2N3O2
Molecular Weight530.54 g/mol
Exact Mass529.23
IUPAC Name4,5-dichloro-3,6-bis(3-piperidin-1-ylpropoxy)acridine
SMILESClc1c(OCCCN2CCCCC2)ccc2cc3ccc(OCCCN4CCCCC4)c(Cl)c3nc12
InChIInChI=1S/C29H37Cl2N3O2/c30-26-24(35-19-7-17-33-13-3-1-4-14-33)11-9-22-21-23-10-12-25(27(31)29(23)32-28(22)26)36-20-8-18-34-15-5-2-6-16-34/h9-12,21H,1-8,13-20H2
InChIKeyIEBBBTWYFONAJO-UHFFFAOYSA-N
XLogP7.20
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-3,6-bis(3-piperidin-1-ylpropoxy)acridine?
The IUPAC name of 4,5-dichloro-3,6-bis(3-piperidin-1-ylpropoxy)acridine (CID 20553458) is 4,5-dichloro-3,6-bis(3-piperidin-1-ylpropoxy)acridine.
What is the SMILES notation for 4,5-dichloro-3,6-bis(3-piperidin-1-ylpropoxy)acridine?
The canonical SMILES for 4,5-dichloro-3,6-bis(3-piperidin-1-ylpropoxy)acridine is Clc1c(OCCCN2CCCCC2)ccc2cc3ccc(OCCCN4CCCCC4)c(Cl)c3nc12.
What is the InChIKey of 4,5-dichloro-3,6-bis(3-piperidin-1-ylpropoxy)acridine?
The InChIKey is IEBBBTWYFONAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2N3O2/c30-26-24(35-19-7-17-33-13-3-1-4-14-33)11-9-22-21-23-10-12-25(27(31)29(23)32-28(22)26)36-20-8-18-34-15-5-2-6-16-34/h9-12,21H,1-8,13-20H2.
What are the key properties of 4,5-dichloro-3,6-bis(3-piperidin-1-ylpropoxy)acridine?
4,5-dichloro-3,6-bis(3-piperidin-1-ylpropoxy)acridine has a molecular weight of 530.54 g/mol, XLogP of 7.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-3,6-bis(3-piperidin-1-ylpropoxy)acridine is sourced from PubChem (CID 20553458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).