N-[2-[5-(quinolin-4-ylamino)pentoxy]phenyl]acridin-9-amine;hydrate;hydrochloride

C33H33ClN4O2 — CID 90680013

IUPACN-[2-[5-(quinolin-4-ylamino)pentoxy]phenyl]acridin-9-amine;hydrate;hydrochloride
SMILESCl.O.c1ccc(OCCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C33H30N4O.ClH.H2O/c1(10-21-34-28-20-22-35-27-15-5-2-12-24(27)28)11-23-38-32-19-9-8-18-31(32)37-33-25-13-3-6-16-29(25)36-30-17-7-4-14-26(30)33;;/h2-9,12-20,22H,1,10-11,21,23H2,(H,34,35)(H,36,37);1H;1H2
InChIKeyZABOTFJPXQGTKU-UHFFFAOYSA-N
MW553.11 g/mol
LogP7.94
Rot. Bonds10

About N-[2-[5-(quinolin-4-ylamino)pentoxy]phenyl]acridin-9-amine;hydrate;hydrochloride

N-[2-[5-(quinolin-4-ylamino)pentoxy]phenyl]acridin-9-amine;hydrate;hydrochloride (PubChem CID 90680013) has the molecular formula C33H33ClN4O2 and a molecular weight of 553.11 g/mol. Its IUPAC name is N-[2-[5-(quinolin-4-ylamino)pentoxy]phenyl]acridin-9-amine;hydrate;hydrochloride.

Molecular Properties

Compound NameN-[2-[5-(quinolin-4-ylamino)pentoxy]phenyl]acridin-9-amine;hydrate;hydrochloride
PubChem CID90680013
Molecular FormulaC33H33ClN4O2
Molecular Weight553.11 g/mol
Exact Mass552.23
IUPAC NameN-[2-[5-(quinolin-4-ylamino)pentoxy]phenyl]acridin-9-amine;hydrate;hydrochloride
SMILESCl.O.c1ccc(OCCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C33H30N4O.ClH.H2O/c1(10-21-34-28-20-22-35-27-15-5-2-12-24(27)28)11-23-38-32-19-9-8-18-31(32)37-33-25-13-3-6-16-29(25)36-30-17-7-4-14-26(30)33;;/h2-9,12-20,22H,1,10-11,21,23H2,(H,34,35)(H,36,37);1H;1H2
InChIKeyZABOTFJPXQGTKU-UHFFFAOYSA-N
XLogP7.94
TPSA90.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.11
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

CID 125497
CID 125497
CID 23647000
CID 23647000
CID 11004759
CID 11004759
CID 93310
CID 93310
CID 10067161
CID 10067161
CID 10949464
CID 10949464
CID 11003651
CID 11003651
CID 319095
CID 319095
CID 9865576
CID 9865576
CID 9909555
CID 9909555
CID 9928161
CID 9928161
CID 44546588
CID 44546588

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(quinolin-4-ylamino)pentoxy]phenyl]acridin-9-amine;hydrate;hydrochloride?
The IUPAC name of N-[2-[5-(quinolin-4-ylamino)pentoxy]phenyl]acridin-9-amine;hydrate;hydrochloride (CID 90680013) is N-[2-[5-(quinolin-4-ylamino)pentoxy]phenyl]acridin-9-amine;hydrate;hydrochloride.
What is the SMILES notation for N-[2-[5-(quinolin-4-ylamino)pentoxy]phenyl]acridin-9-amine;hydrate;hydrochloride?
The canonical SMILES for N-[2-[5-(quinolin-4-ylamino)pentoxy]phenyl]acridin-9-amine;hydrate;hydrochloride is Cl.O.c1ccc(OCCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of N-[2-[5-(quinolin-4-ylamino)pentoxy]phenyl]acridin-9-amine;hydrate;hydrochloride?
The InChIKey is ZABOTFJPXQGTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O.ClH.H2O/c1(10-21-34-28-20-22-35-27-15-5-2-12-24(27)28)11-23-38-32-19-9-8-18-31(32)37-33-25-13-3-6-16-29(25)36-30-17-7-4-14-26(30)33;;/h2-9,12-20,22H,1,10-11,21,23H2,(H,34,35)(H,36,37);1H;1H2.
What are the key properties of N-[2-[5-(quinolin-4-ylamino)pentoxy]phenyl]acridin-9-amine;hydrate;hydrochloride?
N-[2-[5-(quinolin-4-ylamino)pentoxy]phenyl]acridin-9-amine;hydrate;hydrochloride has a molecular weight of 553.11 g/mol, XLogP of 7.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(quinolin-4-ylamino)pentoxy]phenyl]acridin-9-amine;hydrate;hydrochloride is sourced from PubChem (CID 90680013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).