5-chloro-7-[[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecylamino]methyl]quinolin-8-ol;trihydrochloride

C35H48Cl4N4O — CID 90664932

IUPAC5-chloro-7-[[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecylamino]methyl]quinolin-8-ol;trihydrochloride
SMILESCl.Cl.Cl.Oc1c(CNCCCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(Cl)c2cccnc12
InChIInChI=1S/C35H45ClN4O.3ClH/c36-30-24-26(35(41)34-27(30)18-15-23-39-34)25-37-21-13-7-5-3-1-2-4-6-8-14-22-38-33-28-16-9-11-19-31(28)40-32-20-12-10-17-29(32)33;;;/h9,11,15-16,18-19,23-24,37,41H,1-8,10,12-14,17,20-22,25H2,(H,38,40);3*1H
InChIKeyVQJKSGIEMOENFO-UHFFFAOYSA-N
MW682.61 g/mol
LogP10.39
Rot. Bonds16

About 5-chloro-7-[[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecylamino]methyl]quinolin-8-ol;trihydrochloride

5-chloro-7-[[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecylamino]methyl]quinolin-8-ol;trihydrochloride (PubChem CID 90664932) has the molecular formula C35H48Cl4N4O and a molecular weight of 682.61 g/mol. Its IUPAC name is 5-chloro-7-[[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecylamino]methyl]quinolin-8-ol;trihydrochloride.

Molecular Properties

Compound Name5-chloro-7-[[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecylamino]methyl]quinolin-8-ol;trihydrochloride
PubChem CID90664932
Molecular FormulaC35H48Cl4N4O
Molecular Weight682.61 g/mol
Exact Mass680.26
IUPAC Name5-chloro-7-[[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecylamino]methyl]quinolin-8-ol;trihydrochloride
SMILESCl.Cl.Cl.Oc1c(CNCCCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(Cl)c2cccnc12
InChIInChI=1S/C35H45ClN4O.3ClH/c36-30-24-26(35(41)34-27(30)18-15-23-39-34)25-37-21-13-7-5-3-1-2-4-6-8-14-22-38-33-28-16-9-11-19-31(28)40-32-20-12-10-17-29(32)33;;;/h9,11,15-16,18-19,23-24,37,41H,1-8,10,12-14,17,20-22,25H2,(H,38,40);3*1H
InChIKeyVQJKSGIEMOENFO-UHFFFAOYSA-N
XLogP10.39
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.61
LogP ≤ 510.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecylamino]methyl]quinolin-8-ol;trihydrochloride?
The IUPAC name of 5-chloro-7-[[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecylamino]methyl]quinolin-8-ol;trihydrochloride (CID 90664932) is 5-chloro-7-[[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecylamino]methyl]quinolin-8-ol;trihydrochloride.
What is the SMILES notation for 5-chloro-7-[[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecylamino]methyl]quinolin-8-ol;trihydrochloride?
The canonical SMILES for 5-chloro-7-[[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecylamino]methyl]quinolin-8-ol;trihydrochloride is Cl.Cl.Cl.Oc1c(CNCCCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(Cl)c2cccnc12.
What is the InChIKey of 5-chloro-7-[[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecylamino]methyl]quinolin-8-ol;trihydrochloride?
The InChIKey is VQJKSGIEMOENFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClN4O.3ClH/c36-30-24-26(35(41)34-27(30)18-15-23-39-34)25-37-21-13-7-5-3-1-2-4-6-8-14-22-38-33-28-16-9-11-19-31(28)40-32-20-12-10-17-29(32)33;;;/h9,11,15-16,18-19,23-24,37,41H,1-8,10,12-14,17,20-22,25H2,(H,38,40);3*1H.
What are the key properties of 5-chloro-7-[[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecylamino]methyl]quinolin-8-ol;trihydrochloride?
5-chloro-7-[[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecylamino]methyl]quinolin-8-ol;trihydrochloride has a molecular weight of 682.61 g/mol, XLogP of 10.39, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecylamino]methyl]quinolin-8-ol;trihydrochloride is sourced from PubChem (CID 90664932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).