N-[2-[6-[2-(acridin-9-ylamino)phenoxy]hexoxy]phenyl]acridin-9-amine;hydrochloride

C44H39ClN4O2 — CID 90680003

IUPACN-[2-[6-[2-(acridin-9-ylamino)phenoxy]hexoxy]phenyl]acridin-9-amine;hydrochloride
SMILESCl.c1ccc(OCCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C44H38N4O2.ClH/c1(15-29-49-41-27-13-11-25-39(41)47-43-31-17-3-7-21-35(31)45-36-22-8-4-18-32(36)43)2-16-30-50-42-28-14-12-26-40(42)48-44-33-19-5-9-23-37(33)46-38-24-10-6-20-34(38)44;/h3-14,17-28H,1-2,15-16,29-30H2,(H,45,47)(H,46,48);1H
InChIKeyBCWHACCUQCBZFX-UHFFFAOYSA-N
MW691.28 g/mol
LogP12.02
Rot. Bonds13

About N-[2-[6-[2-(acridin-9-ylamino)phenoxy]hexoxy]phenyl]acridin-9-amine;hydrochloride

N-[2-[6-[2-(acridin-9-ylamino)phenoxy]hexoxy]phenyl]acridin-9-amine;hydrochloride (PubChem CID 90680003) has the molecular formula C44H39ClN4O2 and a molecular weight of 691.28 g/mol. Its IUPAC name is N-[2-[6-[2-(acridin-9-ylamino)phenoxy]hexoxy]phenyl]acridin-9-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-[6-[2-(acridin-9-ylamino)phenoxy]hexoxy]phenyl]acridin-9-amine;hydrochloride
PubChem CID90680003
Molecular FormulaC44H39ClN4O2
Molecular Weight691.28 g/mol
Exact Mass690.28
IUPAC NameN-[2-[6-[2-(acridin-9-ylamino)phenoxy]hexoxy]phenyl]acridin-9-amine;hydrochloride
SMILESCl.c1ccc(OCCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C44H38N4O2.ClH/c1(15-29-49-41-27-13-11-25-39(41)47-43-31-17-3-7-21-35(31)45-36-22-8-4-18-32(36)43)2-16-30-50-42-28-14-12-26-40(42)48-44-33-19-5-9-23-37(33)46-38-24-10-6-20-34(38)44;/h3-14,17-28H,1-2,15-16,29-30H2,(H,45,47)(H,46,48);1H
InChIKeyBCWHACCUQCBZFX-UHFFFAOYSA-N
XLogP12.02
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.28
LogP ≤ 512.02
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-[6-[2-(acridin-9-ylamino)phenoxy]hexoxy]phenyl]acridin-9-amine;hydrochloride?
The IUPAC name of N-[2-[6-[2-(acridin-9-ylamino)phenoxy]hexoxy]phenyl]acridin-9-amine;hydrochloride (CID 90680003) is N-[2-[6-[2-(acridin-9-ylamino)phenoxy]hexoxy]phenyl]acridin-9-amine;hydrochloride.
What is the SMILES notation for N-[2-[6-[2-(acridin-9-ylamino)phenoxy]hexoxy]phenyl]acridin-9-amine;hydrochloride?
The canonical SMILES for N-[2-[6-[2-(acridin-9-ylamino)phenoxy]hexoxy]phenyl]acridin-9-amine;hydrochloride is Cl.c1ccc(OCCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of N-[2-[6-[2-(acridin-9-ylamino)phenoxy]hexoxy]phenyl]acridin-9-amine;hydrochloride?
The InChIKey is BCWHACCUQCBZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N4O2.ClH/c1(15-29-49-41-27-13-11-25-39(41)47-43-31-17-3-7-21-35(31)45-36-22-8-4-18-32(36)43)2-16-30-50-42-28-14-12-26-40(42)48-44-33-19-5-9-23-37(33)46-38-24-10-6-20-34(38)44;/h3-14,17-28H,1-2,15-16,29-30H2,(H,45,47)(H,46,48);1H.
What are the key properties of N-[2-[6-[2-(acridin-9-ylamino)phenoxy]hexoxy]phenyl]acridin-9-amine;hydrochloride?
N-[2-[6-[2-(acridin-9-ylamino)phenoxy]hexoxy]phenyl]acridin-9-amine;hydrochloride has a molecular weight of 691.28 g/mol, XLogP of 12.02, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-(acridin-9-ylamino)phenoxy]hexoxy]phenyl]acridin-9-amine;hydrochloride is sourced from PubChem (CID 90680003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).