N-[2-[3-[2-(acridin-9-ylamino)phenoxy]propoxy]phenyl]acridin-9-amine;hydrochloride

C41H33ClN4O2 — CID 90680000

IUPACN-[2-[3-[2-(acridin-9-ylamino)phenoxy]propoxy]phenyl]acridin-9-amine;hydrochloride
SMILESCl.c1ccc(OCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C41H32N4O2.ClH/c1-5-18-32-28(14-1)40(29-15-2-6-19-33(29)42-32)44-36-22-9-11-24-38(36)46-26-13-27-47-39-25-12-10-23-37(39)45-41-30-16-3-7-20-34(30)43-35-21-8-4-17-31(35)41;/h1-12,14-25H,13,26-27H2,(H,42,44)(H,43,45);1H
InChIKeyKNCCTYURKDEVDE-UHFFFAOYSA-N
MW649.19 g/mol
LogP10.85
Rot. Bonds10

About N-[2-[3-[2-(acridin-9-ylamino)phenoxy]propoxy]phenyl]acridin-9-amine;hydrochloride

N-[2-[3-[2-(acridin-9-ylamino)phenoxy]propoxy]phenyl]acridin-9-amine;hydrochloride (PubChem CID 90680000) has the molecular formula C41H33ClN4O2 and a molecular weight of 649.19 g/mol. Its IUPAC name is N-[2-[3-[2-(acridin-9-ylamino)phenoxy]propoxy]phenyl]acridin-9-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-[3-[2-(acridin-9-ylamino)phenoxy]propoxy]phenyl]acridin-9-amine;hydrochloride
PubChem CID90680000
Molecular FormulaC41H33ClN4O2
Molecular Weight649.19 g/mol
Exact Mass648.23
IUPAC NameN-[2-[3-[2-(acridin-9-ylamino)phenoxy]propoxy]phenyl]acridin-9-amine;hydrochloride
SMILESCl.c1ccc(OCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C41H32N4O2.ClH/c1-5-18-32-28(14-1)40(29-15-2-6-19-33(29)42-32)44-36-22-9-11-24-38(36)46-26-13-27-47-39-25-12-10-23-37(39)45-41-30-16-3-7-20-34(30)43-35-21-8-4-17-31(35)41;/h1-12,14-25H,13,26-27H2,(H,42,44)(H,43,45);1H
InChIKeyKNCCTYURKDEVDE-UHFFFAOYSA-N
XLogP10.85
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.19
LogP ≤ 510.85
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-[3-[2-(acridin-9-ylamino)phenoxy]propoxy]phenyl]acridin-9-amine;hydrochloride?
The IUPAC name of N-[2-[3-[2-(acridin-9-ylamino)phenoxy]propoxy]phenyl]acridin-9-amine;hydrochloride (CID 90680000) is N-[2-[3-[2-(acridin-9-ylamino)phenoxy]propoxy]phenyl]acridin-9-amine;hydrochloride.
What is the SMILES notation for N-[2-[3-[2-(acridin-9-ylamino)phenoxy]propoxy]phenyl]acridin-9-amine;hydrochloride?
The canonical SMILES for N-[2-[3-[2-(acridin-9-ylamino)phenoxy]propoxy]phenyl]acridin-9-amine;hydrochloride is Cl.c1ccc(OCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of N-[2-[3-[2-(acridin-9-ylamino)phenoxy]propoxy]phenyl]acridin-9-amine;hydrochloride?
The InChIKey is KNCCTYURKDEVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N4O2.ClH/c1-5-18-32-28(14-1)40(29-15-2-6-19-33(29)42-32)44-36-22-9-11-24-38(36)46-26-13-27-47-39-25-12-10-23-37(39)45-41-30-16-3-7-20-34(30)43-35-21-8-4-17-31(35)41;/h1-12,14-25H,13,26-27H2,(H,42,44)(H,43,45);1H.
What are the key properties of N-[2-[3-[2-(acridin-9-ylamino)phenoxy]propoxy]phenyl]acridin-9-amine;hydrochloride?
N-[2-[3-[2-(acridin-9-ylamino)phenoxy]propoxy]phenyl]acridin-9-amine;hydrochloride has a molecular weight of 649.19 g/mol, XLogP of 10.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(acridin-9-ylamino)phenoxy]propoxy]phenyl]acridin-9-amine;hydrochloride is sourced from PubChem (CID 90680000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).