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

C32H31ClN4O2 — CID 90680012

IUPACN-[2-[4-(quinolin-4-ylamino)butoxy]phenyl]acridin-9-amine;hydrate;hydrochloride
SMILESCl.O.c1ccc(OCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C32H28N4O.ClH.H2O/c1-4-14-26-23(11-1)27(19-21-34-26)33-20-9-10-22-37-31-18-8-7-17-30(31)36-32-24-12-2-5-15-28(24)35-29-16-6-3-13-25(29)32;;/h1-8,11-19,21H,9-10,20,22H2,(H,33,34)(H,35,36);1H;1H2
InChIKeyLHLNIOOPOXFDSB-UHFFFAOYSA-N
MW539.08 g/mol
LogP7.55
Rot. Bonds9

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

N-[2-[4-(quinolin-4-ylamino)butoxy]phenyl]acridin-9-amine;hydrate;hydrochloride (PubChem CID 90680012) has the molecular formula C32H31ClN4O2 and a molecular weight of 539.08 g/mol. Its IUPAC name is N-[2-[4-(quinolin-4-ylamino)butoxy]phenyl]acridin-9-amine;hydrate;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-(quinolin-4-ylamino)butoxy]phenyl]acridin-9-amine;hydrate;hydrochloride
PubChem CID90680012
Molecular FormulaC32H31ClN4O2
Molecular Weight539.08 g/mol
Exact Mass538.21
IUPAC NameN-[2-[4-(quinolin-4-ylamino)butoxy]phenyl]acridin-9-amine;hydrate;hydrochloride
SMILESCl.O.c1ccc(OCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C32H28N4O.ClH.H2O/c1-4-14-26-23(11-1)27(19-21-34-26)33-20-9-10-22-37-31-18-8-7-17-30(31)36-32-24-12-2-5-15-28(24)35-29-16-6-3-13-25(29)32;;/h1-8,11-19,21H,9-10,20,22H2,(H,33,34)(H,35,36);1H;1H2
InChIKeyLHLNIOOPOXFDSB-UHFFFAOYSA-N
XLogP7.55
TPSA90.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 57.55
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(quinolin-4-ylamino)butoxy]phenyl]acridin-9-amine;hydrate;hydrochloride?
The IUPAC name of N-[2-[4-(quinolin-4-ylamino)butoxy]phenyl]acridin-9-amine;hydrate;hydrochloride (CID 90680012) is N-[2-[4-(quinolin-4-ylamino)butoxy]phenyl]acridin-9-amine;hydrate;hydrochloride.
What is the SMILES notation for N-[2-[4-(quinolin-4-ylamino)butoxy]phenyl]acridin-9-amine;hydrate;hydrochloride?
The canonical SMILES for N-[2-[4-(quinolin-4-ylamino)butoxy]phenyl]acridin-9-amine;hydrate;hydrochloride is Cl.O.c1ccc(OCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of N-[2-[4-(quinolin-4-ylamino)butoxy]phenyl]acridin-9-amine;hydrate;hydrochloride?
The InChIKey is LHLNIOOPOXFDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O.ClH.H2O/c1-4-14-26-23(11-1)27(19-21-34-26)33-20-9-10-22-37-31-18-8-7-17-30(31)36-32-24-12-2-5-15-28(24)35-29-16-6-3-13-25(29)32;;/h1-8,11-19,21H,9-10,20,22H2,(H,33,34)(H,35,36);1H;1H2.
What are the key properties of N-[2-[4-(quinolin-4-ylamino)butoxy]phenyl]acridin-9-amine;hydrate;hydrochloride?
N-[2-[4-(quinolin-4-ylamino)butoxy]phenyl]acridin-9-amine;hydrate;hydrochloride has a molecular weight of 539.08 g/mol, XLogP of 7.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(quinolin-4-ylamino)butoxy]phenyl]acridin-9-amine;hydrate;hydrochloride is sourced from PubChem (CID 90680012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).