N-[2-[4-[2-(acridin-9-ylamino)phenoxy]butoxy]phenyl]acridin-9-amine;hydrochloride

C42H35ClN4O2 — CID 90680001

IUPACN-[2-[4-[2-(acridin-9-ylamino)phenoxy]butoxy]phenyl]acridin-9-amine;hydrochloride
SMILESCl.c1ccc(OCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C42H34N4O2.ClH/c1-5-19-33-29(15-1)41(30-16-2-6-20-34(30)43-33)45-37-23-9-11-25-39(37)47-27-13-14-28-48-40-26-12-10-24-38(40)46-42-31-17-3-7-21-35(31)44-36-22-8-4-18-32(36)42;/h1-12,15-26H,13-14,27-28H2,(H,43,45)(H,44,46);1H
InChIKeyCIALICDIMMSWSI-UHFFFAOYSA-N
MW663.22 g/mol
LogP11.24
Rot. Bonds11

About N-[2-[4-[2-(acridin-9-ylamino)phenoxy]butoxy]phenyl]acridin-9-amine;hydrochloride

N-[2-[4-[2-(acridin-9-ylamino)phenoxy]butoxy]phenyl]acridin-9-amine;hydrochloride (PubChem CID 90680001) has the molecular formula C42H35ClN4O2 and a molecular weight of 663.22 g/mol. Its IUPAC name is N-[2-[4-[2-(acridin-9-ylamino)phenoxy]butoxy]phenyl]acridin-9-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-[2-(acridin-9-ylamino)phenoxy]butoxy]phenyl]acridin-9-amine;hydrochloride
PubChem CID90680001
Molecular FormulaC42H35ClN4O2
Molecular Weight663.22 g/mol
Exact Mass662.24
IUPAC NameN-[2-[4-[2-(acridin-9-ylamino)phenoxy]butoxy]phenyl]acridin-9-amine;hydrochloride
SMILESCl.c1ccc(OCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C42H34N4O2.ClH/c1-5-19-33-29(15-1)41(30-16-2-6-20-34(30)43-33)45-37-23-9-11-25-39(37)47-27-13-14-28-48-40-26-12-10-24-38(40)46-42-31-17-3-7-21-35(31)44-36-22-8-4-18-32(36)42;/h1-12,15-26H,13-14,27-28H2,(H,43,45)(H,44,46);1H
InChIKeyCIALICDIMMSWSI-UHFFFAOYSA-N
XLogP11.24
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.22
LogP ≤ 511.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-[2-[4-[2-(acridin-9-ylamino)phenoxy]butoxy]phenyl]acridin-9-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(acridin-9-ylamino)phenoxy]butoxy]phenyl]acridin-9-amine;hydrochloride?
The IUPAC name of N-[2-[4-[2-(acridin-9-ylamino)phenoxy]butoxy]phenyl]acridin-9-amine;hydrochloride (CID 90680001) is N-[2-[4-[2-(acridin-9-ylamino)phenoxy]butoxy]phenyl]acridin-9-amine;hydrochloride.
What is the SMILES notation for N-[2-[4-[2-(acridin-9-ylamino)phenoxy]butoxy]phenyl]acridin-9-amine;hydrochloride?
The canonical SMILES for N-[2-[4-[2-(acridin-9-ylamino)phenoxy]butoxy]phenyl]acridin-9-amine;hydrochloride is Cl.c1ccc(OCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of N-[2-[4-[2-(acridin-9-ylamino)phenoxy]butoxy]phenyl]acridin-9-amine;hydrochloride?
The InChIKey is CIALICDIMMSWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4O2.ClH/c1-5-19-33-29(15-1)41(30-16-2-6-20-34(30)43-33)45-37-23-9-11-25-39(37)47-27-13-14-28-48-40-26-12-10-24-38(40)46-42-31-17-3-7-21-35(31)44-36-22-8-4-18-32(36)42;/h1-12,15-26H,13-14,27-28H2,(H,43,45)(H,44,46);1H.
What are the key properties of N-[2-[4-[2-(acridin-9-ylamino)phenoxy]butoxy]phenyl]acridin-9-amine;hydrochloride?
N-[2-[4-[2-(acridin-9-ylamino)phenoxy]butoxy]phenyl]acridin-9-amine;hydrochloride has a molecular weight of 663.22 g/mol, XLogP of 11.24, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(acridin-9-ylamino)phenoxy]butoxy]phenyl]acridin-9-amine;hydrochloride is sourced from PubChem (CID 90680001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).