N-[2-[7-[2-(acridin-9-ylamino)phenoxy]heptoxy]phenyl]acridin-9-amine;hydrochloride

C45H41ClN4O2 — CID 90680004

IUPACN-[2-[7-[2-(acridin-9-ylamino)phenoxy]heptoxy]phenyl]acridin-9-amine;hydrochloride
SMILESCl.c1ccc(OCCCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C45H40N4O2.ClH/c1(2-16-30-50-42-28-14-12-26-40(42)48-44-32-18-4-8-22-36(32)46-37-23-9-5-19-33(37)44)3-17-31-51-43-29-15-13-27-41(43)49-45-34-20-6-10-24-38(34)47-39-25-11-7-21-35(39)45;/h4-15,18-29H,1-3,16-17,30-31H2,(H,46,48)(H,47,49);1H
InChIKeySBQHSQGVYGIVEN-UHFFFAOYSA-N
MW705.30 g/mol
LogP12.41
Rot. Bonds14

About N-[2-[7-[2-(acridin-9-ylamino)phenoxy]heptoxy]phenyl]acridin-9-amine;hydrochloride

N-[2-[7-[2-(acridin-9-ylamino)phenoxy]heptoxy]phenyl]acridin-9-amine;hydrochloride (PubChem CID 90680004) has the molecular formula C45H41ClN4O2 and a molecular weight of 705.30 g/mol. Its IUPAC name is N-[2-[7-[2-(acridin-9-ylamino)phenoxy]heptoxy]phenyl]acridin-9-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-[7-[2-(acridin-9-ylamino)phenoxy]heptoxy]phenyl]acridin-9-amine;hydrochloride
PubChem CID90680004
Molecular FormulaC45H41ClN4O2
Molecular Weight705.30 g/mol
Exact Mass704.29
IUPAC NameN-[2-[7-[2-(acridin-9-ylamino)phenoxy]heptoxy]phenyl]acridin-9-amine;hydrochloride
SMILESCl.c1ccc(OCCCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C45H40N4O2.ClH/c1(2-16-30-50-42-28-14-12-26-40(42)48-44-32-18-4-8-22-36(32)46-37-23-9-5-19-33(37)44)3-17-31-51-43-29-15-13-27-41(43)49-45-34-20-6-10-24-38(34)47-39-25-11-7-21-35(39)45;/h4-15,18-29H,1-3,16-17,30-31H2,(H,46,48)(H,47,49);1H
InChIKeySBQHSQGVYGIVEN-UHFFFAOYSA-N
XLogP12.41
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.30
LogP ≤ 512.41
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-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;dihydrochloride
CID 138401067
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-[7-[2-(acridin-9-ylamino)phenoxy]heptoxy]phenyl]acridin-9-amine;hydrochloride?
The IUPAC name of N-[2-[7-[2-(acridin-9-ylamino)phenoxy]heptoxy]phenyl]acridin-9-amine;hydrochloride (CID 90680004) is N-[2-[7-[2-(acridin-9-ylamino)phenoxy]heptoxy]phenyl]acridin-9-amine;hydrochloride.
What is the SMILES notation for N-[2-[7-[2-(acridin-9-ylamino)phenoxy]heptoxy]phenyl]acridin-9-amine;hydrochloride?
The canonical SMILES for N-[2-[7-[2-(acridin-9-ylamino)phenoxy]heptoxy]phenyl]acridin-9-amine;hydrochloride is Cl.c1ccc(OCCCCCCCOc2ccccc2Nc2c3ccccc3nc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of N-[2-[7-[2-(acridin-9-ylamino)phenoxy]heptoxy]phenyl]acridin-9-amine;hydrochloride?
The InChIKey is SBQHSQGVYGIVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N4O2.ClH/c1(2-16-30-50-42-28-14-12-26-40(42)48-44-32-18-4-8-22-36(32)46-37-23-9-5-19-33(37)44)3-17-31-51-43-29-15-13-27-41(43)49-45-34-20-6-10-24-38(34)47-39-25-11-7-21-35(39)45;/h4-15,18-29H,1-3,16-17,30-31H2,(H,46,48)(H,47,49);1H.
What are the key properties of N-[2-[7-[2-(acridin-9-ylamino)phenoxy]heptoxy]phenyl]acridin-9-amine;hydrochloride?
N-[2-[7-[2-(acridin-9-ylamino)phenoxy]heptoxy]phenyl]acridin-9-amine;hydrochloride has a molecular weight of 705.30 g/mol, XLogP of 12.41, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[2-(acridin-9-ylamino)phenoxy]heptoxy]phenyl]acridin-9-amine;hydrochloride is sourced from PubChem (CID 90680004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).