7-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]quinolin-8-ol;dihydrochloride

C31H40Cl2N4O — CID 46854880

IUPAC7-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]quinolin-8-ol;dihydrochloride
SMILESCl.Cl.Oc1c(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc2cccnc12
InChIInChI=1S/C31H38N4O.2ClH/c36-31-24(18-17-23-12-11-21-33-29(23)31)22-32-19-9-3-1-2-4-10-20-34-30-25-13-5-7-15-27(25)35-28-16-8-6-14-26(28)30;;/h5,7,11-13,15,17-18,21,32,36H,1-4,6,8-10,14,16,19-20,22H2,(H,34,35);2*1H
InChIKeyOEBWBMLYPIPUKU-UHFFFAOYSA-N
MW555.59 g/mol
LogP7.75
Rot. Bonds12

About 7-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]quinolin-8-ol;dihydrochloride

7-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]quinolin-8-ol;dihydrochloride (PubChem CID 46854880) has the molecular formula C31H40Cl2N4O and a molecular weight of 555.59 g/mol. Its IUPAC name is 7-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]quinolin-8-ol;dihydrochloride.

Molecular Properties

Compound Name7-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]quinolin-8-ol;dihydrochloride
PubChem CID46854880
Molecular FormulaC31H40Cl2N4O
Molecular Weight555.59 g/mol
Exact Mass554.26
IUPAC Name7-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]quinolin-8-ol;dihydrochloride
SMILESCl.Cl.Oc1c(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc2cccnc12
InChIInChI=1S/C31H38N4O.2ClH/c36-31-24(18-17-23-12-11-21-33-29(23)31)22-32-19-9-3-1-2-4-10-20-34-30-25-13-5-7-15-27(25)35-28-16-8-6-14-26(28)30;;/h5,7,11-13,15,17-18,21,32,36H,1-4,6,8-10,14,16,19-20,22H2,(H,34,35);2*1H
InChIKeyOEBWBMLYPIPUKU-UHFFFAOYSA-N
XLogP7.75
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.59
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]quinolin-8-ol;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]quinolin-8-ol;dihydrochloride?
The IUPAC name of 7-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]quinolin-8-ol;dihydrochloride (CID 46854880) is 7-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]quinolin-8-ol;dihydrochloride.
What is the SMILES notation for 7-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]quinolin-8-ol;dihydrochloride?
The canonical SMILES for 7-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]quinolin-8-ol;dihydrochloride is Cl.Cl.Oc1c(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc2cccnc12.
What is the InChIKey of 7-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]quinolin-8-ol;dihydrochloride?
The InChIKey is OEBWBMLYPIPUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O.2ClH/c36-31-24(18-17-23-12-11-21-33-29(23)31)22-32-19-9-3-1-2-4-10-20-34-30-25-13-5-7-15-27(25)35-28-16-8-6-14-26(28)30;;/h5,7,11-13,15,17-18,21,32,36H,1-4,6,8-10,14,16,19-20,22H2,(H,34,35);2*1H.
What are the key properties of 7-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]quinolin-8-ol;dihydrochloride?
7-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]quinolin-8-ol;dihydrochloride has a molecular weight of 555.59 g/mol, XLogP of 7.75, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]quinolin-8-ol;dihydrochloride is sourced from PubChem (CID 46854880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).