6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine;8-[[5-[[6-(2-bicyclo[2.2.2]oct-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid

C83H86Al2N10O9S — CID 160967067

IUPAC6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine;8-[[5-[[6-(2-bicyclo[2.2.2]oct-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid
SMILESC1=CC2CCC1CC2CCCCCCNCc1ccc(O[Al](Oc2cccc3nccnc23)Oc2cccc3nccnc23)c2ncccc12.Cc1ccc(O[Al](Oc2ccc(CNCCCCCCC3CC4C=CC3CC4)c3cccnc23)Oc2ccc(S(=O)(=O)O)c3cccnc23)c2ncccc12
InChIInChI=1S/2C24H32N2O.C10H9NO.C9H7NO4S.2C8H6N2O.2Al/c2*27-23-13-12-21(22-7-5-15-26-24(22)23)17-25-14-4-2-1-3-6-20-16-18-8-10-19(20)11-9-18;1-7-4-5-9(12)10-8(7)3-2-6-11-10;11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7;2*11-7-3-1-2-6-8(7)10-5-4-9-6;;/h2*5,7-8,10,12-13,15,18-20,25,27H,1-4,6,9,11,14,16-17H2;2-6,12H,1H3;1-5,11H,(H,12,13,14);2*1-5,11H;;/q;;;;;;2*+3/p-6
InChIKeySXTLOGZQNHGJJV-UHFFFAOYSA-H
MW1453.69 g/mol
LogP17.34
Rot. Bonds31

About 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine;8-[[5-[[6-(2-bicyclo[2.2.2]oct-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid

6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine;8-[[5-[[6-(2-bicyclo[2.2.2]oct-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid (PubChem CID 160967067) has the molecular formula C83H86Al2N10O9S and a molecular weight of 1453.69 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine;8-[[5-[[6-(2-bicyclo[2.2.2]oct-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine;8-[[5-[[6-(2-bicyclo[2.2.2]oct-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid
PubChem CID160967067
Molecular FormulaC83H86Al2N10O9S
Molecular Weight1453.69 g/mol
Exact Mass1452.59
IUPAC Name6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine;8-[[5-[[6-(2-bicyclo[2.2.2]oct-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid
SMILESC1=CC2CCC1CC2CCCCCCNCc1ccc(O[Al](Oc2cccc3nccnc23)Oc2cccc3nccnc23)c2ncccc12.Cc1ccc(O[Al](Oc2ccc(CNCCCCCCC3CC4C=CC3CC4)c3cccnc23)Oc2ccc(S(=O)(=O)O)c3cccnc23)c2ncccc12
InChIInChI=1S/2C24H32N2O.C10H9NO.C9H7NO4S.2C8H6N2O.2Al/c2*27-23-13-12-21(22-7-5-15-26-24(22)23)17-25-14-4-2-1-3-6-20-16-18-8-10-19(20)11-9-18;1-7-4-5-9(12)10-8(7)3-2-6-11-10;11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7;2*11-7-3-1-2-6-8(7)10-5-4-9-6;;/h2*5,7-8,10,12-13,15,18-20,25,27H,1-4,6,9,11,14,16-17H2;2-6,12H,1H3;1-5,11H,(H,12,13,14);2*1-5,11H;;/q;;;;;;2*+3/p-6
InChIKeySXTLOGZQNHGJJV-UHFFFAOYSA-H
XLogP17.34
TPSA236.93 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001453.69
LogP ≤ 517.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine;8-[[5-[[6-(2-bicyclo[2.2.2]oct-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[[5-[[6-(2-Bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid
CID 21051657
6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine
CID 21051672
8-[[5-[[6-(2-Bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid
CID 21051676
8-[[5-[[6-(2-Bicyclo[2.2.2]oct-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid
CID 21051677
6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine;8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid
CID 160768300
6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine;8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid
CID 161623271
(Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]alumanyloxypent-3-en-2-one;8-[quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid;sulfur trioxide;tri(quinolin-8-yloxy)alumane
CID 162187024

Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine;8-[[5-[[6-(2-bicyclo[2.2.2]oct-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid?
The IUPAC name of 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine;8-[[5-[[6-(2-bicyclo[2.2.2]oct-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid (CID 160967067) is 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine;8-[[5-[[6-(2-bicyclo[2.2.2]oct-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid.
What is the SMILES notation for 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine;8-[[5-[[6-(2-bicyclo[2.2.2]oct-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid?
The canonical SMILES for 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine;8-[[5-[[6-(2-bicyclo[2.2.2]oct-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid is C1=CC2CCC1CC2CCCCCCNCc1ccc(O[Al](Oc2cccc3nccnc23)Oc2cccc3nccnc23)c2ncccc12.Cc1ccc(O[Al](Oc2ccc(CNCCCCCCC3CC4C=CC3CC4)c3cccnc23)Oc2ccc(S(=O)(=O)O)c3cccnc23)c2ncccc12.
What is the InChIKey of 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine;8-[[5-[[6-(2-bicyclo[2.2.2]oct-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid?
The InChIKey is SXTLOGZQNHGJJV-UHFFFAOYSA-H. The full InChI is InChI=1S/2C24H32N2O.C10H9NO.C9H7NO4S.2C8H6N2O.2Al/c2*27-23-13-12-21(22-7-5-15-26-24(22)23)17-25-14-4-2-1-3-6-20-16-18-8-10-19(20)11-9-18;1-7-4-5-9(12)10-8(7)3-2-6-11-10;11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7;2*11-7-3-1-2-6-8(7)10-5-4-9-6;;/h2*5,7-8,10,12-13,15,18-20,25,27H,1-4,6,9,11,14,16-17H2;2-6,12H,1H3;1-5,11H,(H,12,13,14);2*1-5,11H;;/q;;;;;;2*+3/p-6.
What are the key properties of 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine;8-[[5-[[6-(2-bicyclo[2.2.2]oct-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid?
6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine;8-[[5-[[6-(2-bicyclo[2.2.2]oct-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid has a molecular weight of 1453.69 g/mol, XLogP of 17.34, 31 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine;8-[[5-[[6-(2-bicyclo[2.2.2]oct-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid is sourced from PubChem (CID 160967067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).