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

C40H33ClN4O3 — CID 90679999

IUPACN-[2-[2-[2-(acridin-9-ylamino)phenoxy]ethoxy]phenyl]acridin-9-amine;hydrate;hydrochloride
SMILESCl.O.c1ccc(OCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C40H30N4O2.ClH.H2O/c1-5-17-31-27(13-1)39(28-14-2-6-18-32(28)41-31)43-35-21-9-11-23-37(35)45-25-26-46-38-24-12-10-22-36(38)44-40-29-15-3-7-19-33(29)42-34-20-8-4-16-30(34)40;;/h1-24H,25-26H2,(H,41,43)(H,42,44);1H;1H2
InChIKeyCLKIIABSBBKKPG-UHFFFAOYSA-N
MW653.18 g/mol
LogP9.63
Rot. Bonds9

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

N-[2-[2-[2-(acridin-9-ylamino)phenoxy]ethoxy]phenyl]acridin-9-amine;hydrate;hydrochloride (PubChem CID 90679999) has the molecular formula C40H33ClN4O3 and a molecular weight of 653.18 g/mol. Its IUPAC name is N-[2-[2-[2-(acridin-9-ylamino)phenoxy]ethoxy]phenyl]acridin-9-amine;hydrate;hydrochloride.

Molecular Properties

Compound NameN-[2-[2-[2-(acridin-9-ylamino)phenoxy]ethoxy]phenyl]acridin-9-amine;hydrate;hydrochloride
PubChem CID90679999
Molecular FormulaC40H33ClN4O3
Molecular Weight653.18 g/mol
Exact Mass652.22
IUPAC NameN-[2-[2-[2-(acridin-9-ylamino)phenoxy]ethoxy]phenyl]acridin-9-amine;hydrate;hydrochloride
SMILESCl.O.c1ccc(OCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C40H30N4O2.ClH.H2O/c1-5-17-31-27(13-1)39(28-14-2-6-18-32(28)41-31)43-35-21-9-11-23-37(35)45-25-26-46-38-24-12-10-22-36(38)44-40-29-15-3-7-19-33(29)42-34-20-8-4-16-30(34)40;;/h1-24H,25-26H2,(H,41,43)(H,42,44);1H;1H2
InChIKeyCLKIIABSBBKKPG-UHFFFAOYSA-N
XLogP9.63
TPSA99.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.18
LogP ≤ 59.63
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-[2-[2-(acridin-9-ylamino)phenoxy]ethoxy]phenyl]acridin-9-amine;hydrate;hydrochloride?
The IUPAC name of N-[2-[2-[2-(acridin-9-ylamino)phenoxy]ethoxy]phenyl]acridin-9-amine;hydrate;hydrochloride (CID 90679999) is N-[2-[2-[2-(acridin-9-ylamino)phenoxy]ethoxy]phenyl]acridin-9-amine;hydrate;hydrochloride.
What is the SMILES notation for N-[2-[2-[2-(acridin-9-ylamino)phenoxy]ethoxy]phenyl]acridin-9-amine;hydrate;hydrochloride?
The canonical SMILES for N-[2-[2-[2-(acridin-9-ylamino)phenoxy]ethoxy]phenyl]acridin-9-amine;hydrate;hydrochloride is Cl.O.c1ccc(OCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of N-[2-[2-[2-(acridin-9-ylamino)phenoxy]ethoxy]phenyl]acridin-9-amine;hydrate;hydrochloride?
The InChIKey is CLKIIABSBBKKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4O2.ClH.H2O/c1-5-17-31-27(13-1)39(28-14-2-6-18-32(28)41-31)43-35-21-9-11-23-37(35)45-25-26-46-38-24-12-10-22-36(38)44-40-29-15-3-7-19-33(29)42-34-20-8-4-16-30(34)40;;/h1-24H,25-26H2,(H,41,43)(H,42,44);1H;1H2.
What are the key properties of N-[2-[2-[2-(acridin-9-ylamino)phenoxy]ethoxy]phenyl]acridin-9-amine;hydrate;hydrochloride?
N-[2-[2-[2-(acridin-9-ylamino)phenoxy]ethoxy]phenyl]acridin-9-amine;hydrate;hydrochloride has a molecular weight of 653.18 g/mol, XLogP of 9.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(acridin-9-ylamino)phenoxy]ethoxy]phenyl]acridin-9-amine;hydrate;hydrochloride is sourced from PubChem (CID 90679999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).