N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;dihydrochloride

C47H46Cl2N4O2 — CID 138401067

IUPACN-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;dihydrochloride
SMILESCl.Cl.c1ccc(OCCCCCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C47H44N4O2.2ClH/c1(2-4-18-32-52-44-30-16-14-28-42(44)50-46-34-20-6-10-24-38(34)48-39-25-11-7-21-35(39)46)3-5-19-33-53-45-31-17-15-29-43(45)51-47-36-22-8-12-26-40(36)49-41-27-13-9-23-37(41)47;;/h6-17,20-31H,1-5,18-19,32-33H2,(H,48,50)(H,49,51);2*1H
InChIKeyYILMYCSWMUJWBS-UHFFFAOYSA-N
MW769.82 g/mol
LogP13.61
Rot. Bonds16

About N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;dihydrochloride

N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;dihydrochloride (PubChem CID 138401067) has the molecular formula C47H46Cl2N4O2 and a molecular weight of 769.82 g/mol. Its IUPAC name is N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;dihydrochloride.

Molecular Properties

Compound NameN-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;dihydrochloride
PubChem CID138401067
Molecular FormulaC47H46Cl2N4O2
Molecular Weight769.82 g/mol
Exact Mass768.30
IUPAC NameN-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;dihydrochloride
SMILESCl.Cl.c1ccc(OCCCCCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C47H44N4O2.2ClH/c1(2-4-18-32-52-44-30-16-14-28-42(44)50-46-34-20-6-10-24-38(34)48-39-25-11-7-21-35(39)46)3-5-19-33-53-45-31-17-15-29-43(45)51-47-36-22-8-12-26-40(36)49-41-27-13-9-23-37(41)47;;/h6-17,20-31H,1-5,18-19,32-33H2,(H,48,50)(H,49,51);2*1H
InChIKeyYILMYCSWMUJWBS-UHFFFAOYSA-N
XLogP13.61
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.82
LogP ≤ 513.61
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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Related Compounds

N-[2-[7-[2-(acridin-9-ylamino)phenoxy]heptoxy]phenyl]acridin-9-amine;hydrochloride
CID 90680004
N-(2-propoxyphenyl)-1,3-dihydrothieno[3,4-b]quinolin-9-amine
CID 110435291
N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride
CID 131881606
methyl N-[2-(acridin-9-ylamino)phenyl]carbamate;hydrochloride
CID 138402094
N-(2-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
CID 720949
N-pyridin-2-ylacridin-9-amine;hydrochloride
CID 127260537
2-(acridin-9-ylamino)benzenesulfonamide;hydrate;hydrochloride
CID 21123317
4-N-(2-ethoxyphenyl)quinazoline-2,4-diamine
CID 80738238
1-decoxyacridine
CID 159660851
N-[2-(acridin-9-ylamino)phenyl]methanesulfonamide
CID 10428796
2-[2-(acridin-9-ylamino)phenyl]ethyl N-methylcarbamate
CID 19749332
N-(2-methoxyphenyl)-1,3-dihydrothieno[3,4-b]quinolin-9-amine
CID 110435268

Frequently Asked Questions

What is the IUPAC name of N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;dihydrochloride?
The IUPAC name of N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;dihydrochloride (CID 138401067) is N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;dihydrochloride.
What is the SMILES notation for N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;dihydrochloride?
The canonical SMILES for N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;dihydrochloride is Cl.Cl.c1ccc(OCCCCCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;dihydrochloride?
The InChIKey is YILMYCSWMUJWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N4O2.2ClH/c1(2-4-18-32-52-44-30-16-14-28-42(44)50-46-34-20-6-10-24-38(34)48-39-25-11-7-21-35(39)46)3-5-19-33-53-45-31-17-15-29-43(45)51-47-36-22-8-12-26-40(36)49-41-27-13-9-23-37(41)47;;/h6-17,20-31H,1-5,18-19,32-33H2,(H,48,50)(H,49,51);2*1H.
What are the key properties of N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;dihydrochloride?
N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;dihydrochloride has a molecular weight of 769.82 g/mol, XLogP of 13.61, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;dihydrochloride is sourced from PubChem (CID 138401067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).