N-[2-[10-[2-(acridin-9-ylamino)phenoxy]decoxy]phenyl]acridin-9-amine;hydrochloride

C48H47ClN4O2 — CID 90680007

IUPACN-[2-[10-[2-(acridin-9-ylamino)phenoxy]decoxy]phenyl]acridin-9-amine;hydrochloride
SMILESCl.c1ccc(OCCCCCCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C48H46N4O2.ClH/c1(3-5-19-33-53-45-31-17-15-29-43(45)51-47-35-21-7-11-25-39(35)49-40-26-12-8-22-36(40)47)2-4-6-20-34-54-46-32-18-16-30-44(46)52-48-37-23-9-13-27-41(37)50-42-28-14-10-24-38(42)48;/h7-18,21-32H,1-6,19-20,33-34H2,(H,49,51)(H,50,52);1H
InChIKeyZYROVNHDCMBXCN-UHFFFAOYSA-N
MW747.38 g/mol
LogP13.58
Rot. Bonds17

About N-[2-[10-[2-(acridin-9-ylamino)phenoxy]decoxy]phenyl]acridin-9-amine;hydrochloride

N-[2-[10-[2-(acridin-9-ylamino)phenoxy]decoxy]phenyl]acridin-9-amine;hydrochloride (PubChem CID 90680007) has the molecular formula C48H47ClN4O2 and a molecular weight of 747.38 g/mol. Its IUPAC name is N-[2-[10-[2-(acridin-9-ylamino)phenoxy]decoxy]phenyl]acridin-9-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-[10-[2-(acridin-9-ylamino)phenoxy]decoxy]phenyl]acridin-9-amine;hydrochloride
PubChem CID90680007
Molecular FormulaC48H47ClN4O2
Molecular Weight747.38 g/mol
Exact Mass746.34
IUPAC NameN-[2-[10-[2-(acridin-9-ylamino)phenoxy]decoxy]phenyl]acridin-9-amine;hydrochloride
SMILESCl.c1ccc(OCCCCCCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C48H46N4O2.ClH/c1(3-5-19-33-53-45-31-17-15-29-43(45)51-47-35-21-7-11-25-39(35)49-40-26-12-8-22-36(40)47)2-4-6-20-34-54-46-32-18-16-30-44(46)52-48-37-23-9-13-27-41(37)50-42-28-14-10-24-38(42)48;/h7-18,21-32H,1-6,19-20,33-34H2,(H,49,51)(H,50,52);1H
InChIKeyZYROVNHDCMBXCN-UHFFFAOYSA-N
XLogP13.58
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.38
LogP ≤ 513.58
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-[10-[2-(acridin-9-ylamino)phenoxy]decoxy]phenyl]acridin-9-amine;hydrochloride?
The IUPAC name of N-[2-[10-[2-(acridin-9-ylamino)phenoxy]decoxy]phenyl]acridin-9-amine;hydrochloride (CID 90680007) is N-[2-[10-[2-(acridin-9-ylamino)phenoxy]decoxy]phenyl]acridin-9-amine;hydrochloride.
What is the SMILES notation for N-[2-[10-[2-(acridin-9-ylamino)phenoxy]decoxy]phenyl]acridin-9-amine;hydrochloride?
The canonical SMILES for N-[2-[10-[2-(acridin-9-ylamino)phenoxy]decoxy]phenyl]acridin-9-amine;hydrochloride is Cl.c1ccc(OCCCCCCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of N-[2-[10-[2-(acridin-9-ylamino)phenoxy]decoxy]phenyl]acridin-9-amine;hydrochloride?
The InChIKey is ZYROVNHDCMBXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N4O2.ClH/c1(3-5-19-33-53-45-31-17-15-29-43(45)51-47-35-21-7-11-25-39(35)49-40-26-12-8-22-36(40)47)2-4-6-20-34-54-46-32-18-16-30-44(46)52-48-37-23-9-13-27-41(37)50-42-28-14-10-24-38(42)48;/h7-18,21-32H,1-6,19-20,33-34H2,(H,49,51)(H,50,52);1H.
What are the key properties of N-[2-[10-[2-(acridin-9-ylamino)phenoxy]decoxy]phenyl]acridin-9-amine;hydrochloride?
N-[2-[10-[2-(acridin-9-ylamino)phenoxy]decoxy]phenyl]acridin-9-amine;hydrochloride has a molecular weight of 747.38 g/mol, XLogP of 13.58, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[10-[2-(acridin-9-ylamino)phenoxy]decoxy]phenyl]acridin-9-amine;hydrochloride is sourced from PubChem (CID 90680007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).