N-[2-[5-[2-(acridin-9-ylamino)phenoxy]pentoxy]phenyl]acridin-9-amine;hydrochloride

C43H37ClN4O2 — CID 90680002

IUPACN-[2-[5-[2-(acridin-9-ylamino)phenoxy]pentoxy]phenyl]acridin-9-amine;hydrochloride
SMILESCl.c1ccc(OCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C43H36N4O2.ClH/c1(14-28-48-40-26-12-10-24-38(40)46-42-30-16-2-6-20-34(30)44-35-21-7-3-17-31(35)42)15-29-49-41-27-13-11-25-39(41)47-43-32-18-4-8-22-36(32)45-37-23-9-5-19-33(37)43;/h2-13,16-27H,1,14-15,28-29H2,(H,44,46)(H,45,47);1H
InChIKeyGLSFQDLKSXUZHG-UHFFFAOYSA-N
MW677.25 g/mol
LogP11.63
Rot. Bonds12

About N-[2-[5-[2-(acridin-9-ylamino)phenoxy]pentoxy]phenyl]acridin-9-amine;hydrochloride

N-[2-[5-[2-(acridin-9-ylamino)phenoxy]pentoxy]phenyl]acridin-9-amine;hydrochloride (PubChem CID 90680002) has the molecular formula C43H37ClN4O2 and a molecular weight of 677.25 g/mol. Its IUPAC name is N-[2-[5-[2-(acridin-9-ylamino)phenoxy]pentoxy]phenyl]acridin-9-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-[5-[2-(acridin-9-ylamino)phenoxy]pentoxy]phenyl]acridin-9-amine;hydrochloride
PubChem CID90680002
Molecular FormulaC43H37ClN4O2
Molecular Weight677.25 g/mol
Exact Mass676.26
IUPAC NameN-[2-[5-[2-(acridin-9-ylamino)phenoxy]pentoxy]phenyl]acridin-9-amine;hydrochloride
SMILESCl.c1ccc(OCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C43H36N4O2.ClH/c1(14-28-48-40-26-12-10-24-38(40)46-42-30-16-2-6-20-34(30)44-35-21-7-3-17-31(35)42)15-29-49-41-27-13-11-25-39(41)47-43-32-18-4-8-22-36(32)45-37-23-9-5-19-33(37)43;/h2-13,16-27H,1,14-15,28-29H2,(H,44,46)(H,45,47);1H
InChIKeyGLSFQDLKSXUZHG-UHFFFAOYSA-N
XLogP11.63
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.25
LogP ≤ 511.63
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(acridin-9-ylamino)phenoxy]pentoxy]phenyl]acridin-9-amine;hydrochloride?
The IUPAC name of N-[2-[5-[2-(acridin-9-ylamino)phenoxy]pentoxy]phenyl]acridin-9-amine;hydrochloride (CID 90680002) is N-[2-[5-[2-(acridin-9-ylamino)phenoxy]pentoxy]phenyl]acridin-9-amine;hydrochloride.
What is the SMILES notation for N-[2-[5-[2-(acridin-9-ylamino)phenoxy]pentoxy]phenyl]acridin-9-amine;hydrochloride?
The canonical SMILES for N-[2-[5-[2-(acridin-9-ylamino)phenoxy]pentoxy]phenyl]acridin-9-amine;hydrochloride is Cl.c1ccc(OCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of N-[2-[5-[2-(acridin-9-ylamino)phenoxy]pentoxy]phenyl]acridin-9-amine;hydrochloride?
The InChIKey is GLSFQDLKSXUZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N4O2.ClH/c1(14-28-48-40-26-12-10-24-38(40)46-42-30-16-2-6-20-34(30)44-35-21-7-3-17-31(35)42)15-29-49-41-27-13-11-25-39(41)47-43-32-18-4-8-22-36(32)45-37-23-9-5-19-33(37)43;/h2-13,16-27H,1,14-15,28-29H2,(H,44,46)(H,45,47);1H.
What are the key properties of N-[2-[5-[2-(acridin-9-ylamino)phenoxy]pentoxy]phenyl]acridin-9-amine;hydrochloride?
N-[2-[5-[2-(acridin-9-ylamino)phenoxy]pentoxy]phenyl]acridin-9-amine;hydrochloride has a molecular weight of 677.25 g/mol, XLogP of 11.63, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-(acridin-9-ylamino)phenoxy]pentoxy]phenyl]acridin-9-amine;hydrochloride is sourced from PubChem (CID 90680002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).