N-[2-[7-(quinolin-4-ylamino)heptoxy]phenyl]acridin-9-amine;hydrate;hydrochloride

C35H37ClN4O2 — CID 90680015

IUPACN-[2-[7-(quinolin-4-ylamino)heptoxy]phenyl]acridin-9-amine;hydrate;hydrochloride
SMILESCl.O.c1ccc(OCCCCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C35H34N4O.ClH.H2O/c1(2-12-23-36-30-22-24-37-29-17-7-4-14-26(29)30)3-13-25-40-34-21-11-10-20-33(34)39-35-27-15-5-8-18-31(27)38-32-19-9-6-16-28(32)35;;/h4-11,14-22,24H,1-3,12-13,23,25H2,(H,36,37)(H,38,39);1H;1H2
InChIKeyUBOTUBSZGJCIPL-UHFFFAOYSA-N
MW581.16 g/mol
LogP8.72
Rot. Bonds12

About N-[2-[7-(quinolin-4-ylamino)heptoxy]phenyl]acridin-9-amine;hydrate;hydrochloride

N-[2-[7-(quinolin-4-ylamino)heptoxy]phenyl]acridin-9-amine;hydrate;hydrochloride (PubChem CID 90680015) has the molecular formula C35H37ClN4O2 and a molecular weight of 581.16 g/mol. Its IUPAC name is N-[2-[7-(quinolin-4-ylamino)heptoxy]phenyl]acridin-9-amine;hydrate;hydrochloride.

Molecular Properties

Compound NameN-[2-[7-(quinolin-4-ylamino)heptoxy]phenyl]acridin-9-amine;hydrate;hydrochloride
PubChem CID90680015
Molecular FormulaC35H37ClN4O2
Molecular Weight581.16 g/mol
Exact Mass580.26
IUPAC NameN-[2-[7-(quinolin-4-ylamino)heptoxy]phenyl]acridin-9-amine;hydrate;hydrochloride
SMILESCl.O.c1ccc(OCCCCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C35H34N4O.ClH.H2O/c1(2-12-23-36-30-22-24-37-29-17-7-4-14-26(29)30)3-13-25-40-34-21-11-10-20-33(34)39-35-27-15-5-8-18-31(27)38-32-19-9-6-16-28(32)35;;/h4-11,14-22,24H,1-3,12-13,23,25H2,(H,36,37)(H,38,39);1H;1H2
InChIKeyUBOTUBSZGJCIPL-UHFFFAOYSA-N
XLogP8.72
TPSA90.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.16
LogP ≤ 58.72
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-[7-(quinolin-4-ylamino)heptoxy]phenyl]acridin-9-amine;hydrate;hydrochloride?
The IUPAC name of N-[2-[7-(quinolin-4-ylamino)heptoxy]phenyl]acridin-9-amine;hydrate;hydrochloride (CID 90680015) is N-[2-[7-(quinolin-4-ylamino)heptoxy]phenyl]acridin-9-amine;hydrate;hydrochloride.
What is the SMILES notation for N-[2-[7-(quinolin-4-ylamino)heptoxy]phenyl]acridin-9-amine;hydrate;hydrochloride?
The canonical SMILES for N-[2-[7-(quinolin-4-ylamino)heptoxy]phenyl]acridin-9-amine;hydrate;hydrochloride is Cl.O.c1ccc(OCCCCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of N-[2-[7-(quinolin-4-ylamino)heptoxy]phenyl]acridin-9-amine;hydrate;hydrochloride?
The InChIKey is UBOTUBSZGJCIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O.ClH.H2O/c1(2-12-23-36-30-22-24-37-29-17-7-4-14-26(29)30)3-13-25-40-34-21-11-10-20-33(34)39-35-27-15-5-8-18-31(27)38-32-19-9-6-16-28(32)35;;/h4-11,14-22,24H,1-3,12-13,23,25H2,(H,36,37)(H,38,39);1H;1H2.
What are the key properties of N-[2-[7-(quinolin-4-ylamino)heptoxy]phenyl]acridin-9-amine;hydrate;hydrochloride?
N-[2-[7-(quinolin-4-ylamino)heptoxy]phenyl]acridin-9-amine;hydrate;hydrochloride has a molecular weight of 581.16 g/mol, XLogP of 8.72, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-(quinolin-4-ylamino)heptoxy]phenyl]acridin-9-amine;hydrate;hydrochloride is sourced from PubChem (CID 90680015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).