N-[2-[8-[2-(acridin-9-ylamino)phenoxy]octoxy]phenyl]acridin-9-amine;hydrochloride

C46H43ClN4O2 — CID 90680005

IUPACN-[2-[8-[2-(acridin-9-ylamino)phenoxy]octoxy]phenyl]acridin-9-amine;hydrochloride
SMILESCl.c1ccc(OCCCCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C46H42N4O2.ClH/c1(3-17-31-51-43-29-15-13-27-41(43)49-45-33-19-5-9-23-37(33)47-38-24-10-6-20-34(38)45)2-4-18-32-52-44-30-16-14-28-42(44)50-46-35-21-7-11-25-39(35)48-40-26-12-8-22-36(40)46;/h5-16,19-30H,1-4,17-18,31-32H2,(H,47,49)(H,48,50);1H
InChIKeyPJRWIYKZQIICAW-UHFFFAOYSA-N
MW719.33 g/mol
LogP12.80
Rot. Bonds15

About N-[2-[8-[2-(acridin-9-ylamino)phenoxy]octoxy]phenyl]acridin-9-amine;hydrochloride

N-[2-[8-[2-(acridin-9-ylamino)phenoxy]octoxy]phenyl]acridin-9-amine;hydrochloride (PubChem CID 90680005) has the molecular formula C46H43ClN4O2 and a molecular weight of 719.33 g/mol. Its IUPAC name is N-[2-[8-[2-(acridin-9-ylamino)phenoxy]octoxy]phenyl]acridin-9-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-[8-[2-(acridin-9-ylamino)phenoxy]octoxy]phenyl]acridin-9-amine;hydrochloride
PubChem CID90680005
Molecular FormulaC46H43ClN4O2
Molecular Weight719.33 g/mol
Exact Mass718.31
IUPAC NameN-[2-[8-[2-(acridin-9-ylamino)phenoxy]octoxy]phenyl]acridin-9-amine;hydrochloride
SMILESCl.c1ccc(OCCCCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C46H42N4O2.ClH/c1(3-17-31-51-43-29-15-13-27-41(43)49-45-33-19-5-9-23-37(33)47-38-24-10-6-20-34(38)45)2-4-18-32-52-44-30-16-14-28-42(44)50-46-35-21-7-11-25-39(35)48-40-26-12-8-22-36(40)46;/h5-16,19-30H,1-4,17-18,31-32H2,(H,47,49)(H,48,50);1H
InChIKeyPJRWIYKZQIICAW-UHFFFAOYSA-N
XLogP12.80
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.33
LogP ≤ 512.80
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-[8-[2-(acridin-9-ylamino)phenoxy]octoxy]phenyl]acridin-9-amine;hydrochloride?
The IUPAC name of N-[2-[8-[2-(acridin-9-ylamino)phenoxy]octoxy]phenyl]acridin-9-amine;hydrochloride (CID 90680005) is N-[2-[8-[2-(acridin-9-ylamino)phenoxy]octoxy]phenyl]acridin-9-amine;hydrochloride.
What is the SMILES notation for N-[2-[8-[2-(acridin-9-ylamino)phenoxy]octoxy]phenyl]acridin-9-amine;hydrochloride?
The canonical SMILES for N-[2-[8-[2-(acridin-9-ylamino)phenoxy]octoxy]phenyl]acridin-9-amine;hydrochloride is Cl.c1ccc(OCCCCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of N-[2-[8-[2-(acridin-9-ylamino)phenoxy]octoxy]phenyl]acridin-9-amine;hydrochloride?
The InChIKey is PJRWIYKZQIICAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N4O2.ClH/c1(3-17-31-51-43-29-15-13-27-41(43)49-45-33-19-5-9-23-37(33)47-38-24-10-6-20-34(38)45)2-4-18-32-52-44-30-16-14-28-42(44)50-46-35-21-7-11-25-39(35)48-40-26-12-8-22-36(40)46;/h5-16,19-30H,1-4,17-18,31-32H2,(H,47,49)(H,48,50);1H.
What are the key properties of N-[2-[8-[2-(acridin-9-ylamino)phenoxy]octoxy]phenyl]acridin-9-amine;hydrochloride?
N-[2-[8-[2-(acridin-9-ylamino)phenoxy]octoxy]phenyl]acridin-9-amine;hydrochloride has a molecular weight of 719.33 g/mol, XLogP of 12.80, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[8-[2-(acridin-9-ylamino)phenoxy]octoxy]phenyl]acridin-9-amine;hydrochloride is sourced from PubChem (CID 90680005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).