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

C47H45ClN4O2 — CID 90680006

IUPACN-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;hydrochloride
SMILESCl.c1ccc(OCCCCCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C47H44N4O2.ClH/c1(2-4-18-32-52-44-30-16-14-28-42(44)50-46-34-20-6-10-24-38(34)48-39-25-11-7-21-35(39)46)3-5-19-33-53-45-31-17-15-29-43(45)51-47-36-22-8-12-26-40(36)49-41-27-13-9-23-37(41)47;/h6-17,20-31H,1-5,18-19,32-33H2,(H,48,50)(H,49,51);1H
InChIKeyKRKXZHXKPUXUCS-UHFFFAOYSA-N
MW733.36 g/mol
LogP13.19
Rot. Bonds16

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

N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;hydrochloride (PubChem CID 90680006) has the molecular formula C47H45ClN4O2 and a molecular weight of 733.36 g/mol. Its IUPAC name is N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;hydrochloride
PubChem CID90680006
Molecular FormulaC47H45ClN4O2
Molecular Weight733.36 g/mol
Exact Mass732.32
IUPAC NameN-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;hydrochloride
SMILESCl.c1ccc(OCCCCCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C47H44N4O2.ClH/c1(2-4-18-32-52-44-30-16-14-28-42(44)50-46-34-20-6-10-24-38(34)48-39-25-11-7-21-35(39)46)3-5-19-33-53-45-31-17-15-29-43(45)51-47-36-22-8-12-26-40(36)49-41-27-13-9-23-37(41)47;/h6-17,20-31H,1-5,18-19,32-33H2,(H,48,50)(H,49,51);1H
InChIKeyKRKXZHXKPUXUCS-UHFFFAOYSA-N
XLogP13.19
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.36
LogP ≤ 513.19
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-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;hydrochloride?
The IUPAC name of N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;hydrochloride (CID 90680006) is N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;hydrochloride.
What is the SMILES notation for N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;hydrochloride?
The canonical SMILES for N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;hydrochloride is Cl.c1ccc(OCCCCCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;hydrochloride?
The InChIKey is KRKXZHXKPUXUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N4O2.ClH/c1(2-4-18-32-52-44-30-16-14-28-42(44)50-46-34-20-6-10-24-38(34)48-39-25-11-7-21-35(39)46)3-5-19-33-53-45-31-17-15-29-43(45)51-47-36-22-8-12-26-40(36)49-41-27-13-9-23-37(41)47;/h6-17,20-31H,1-5,18-19,32-33H2,(H,48,50)(H,49,51);1H.
What are the key properties of N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;hydrochloride?
N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;hydrochloride has a molecular weight of 733.36 g/mol, XLogP of 13.19, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;hydrochloride is sourced from PubChem (CID 90680006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).