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

C43H45AlN4O6S — CID 21051677

IUPAC8-[[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
SMILESCc1ccc(O[Al](Oc2ccc(CNCCCCCCC3CC4C=CC3CC4)c3cccnc23)Oc2ccc(S(=O)(=O)O)c3cccnc23)c2ncccc12
InChIInChI=1S/C24H32N2O.C10H9NO.C9H7NO4S.Al/c27-23-13-12-21(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;/h5,7-8,10,12-13,15,18-20,25,27H,1-4,6,9,11,14,16-17H2;2-6,12H,1H3;1-5,11H,(H,12,13,14);/q;;;+3/p-3
InChIKeyYXYNYSNGFSNKLV-UHFFFAOYSA-K
MW772.90 g/mol
LogP9.05
Rot. Bonds16

About 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

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 21051677) has the molecular formula C43H45AlN4O6S and a molecular weight of 772.90 g/mol. Its IUPAC name is 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 Name8-[[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 CID21051677
Molecular FormulaC43H45AlN4O6S
Molecular Weight772.90 g/mol
Exact Mass772.29
IUPAC Name8-[[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
SMILESCc1ccc(O[Al](Oc2ccc(CNCCCCCCC3CC4C=CC3CC4)c3cccnc23)Oc2ccc(S(=O)(=O)O)c3cccnc23)c2ncccc12
InChIInChI=1S/C24H32N2O.C10H9NO.C9H7NO4S.Al/c27-23-13-12-21(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;/h5,7-8,10,12-13,15,18-20,25,27H,1-4,6,9,11,14,16-17H2;2-6,12H,1H3;1-5,11H,(H,12,13,14);/q;;;+3/p-3
InChIKeyYXYNYSNGFSNKLV-UHFFFAOYSA-K
XLogP9.05
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.90
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 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

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Launch Full Analysis

Related Compounds

1-[8-[(5-Piperidin-1-ylsulfonylquinolin-8-yl)oxy-quinolin-8-yloxyalumanyl]oxyquinolin-5-yl]hexan-1-one
CID 20678156
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[2.2.1]hept-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine
CID 21051665
6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine
CID 21051668
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
N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]-6-[4-ethenyl-2-[3-(3-ethenyl-4-nonylcyclopentyl)propa-1,2-dienyl]cyclopentyl]hexan-1-amine
CID 21051683
copper;bis(5,7-disulfoquinolin-8-olate);tetrakis(N-ethylethanamine)
CID 24836908
8-[Quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid
CID 58249111
CID 59965299
CID 59965299
CID 60015041
CID 60015041
8-Bis[(5-sulfanylquinolin-8-yl)oxy]alumanyloxyquinoline-5-thiol
CID 136117488

Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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 Cc1ccc(O[Al](Oc2ccc(CNCCCCCCC3CC4C=CC3CC4)c3cccnc23)Oc2ccc(S(=O)(=O)O)c3cccnc23)c2ncccc12.
What is the InChIKey of 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 YXYNYSNGFSNKLV-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H32N2O.C10H9NO.C9H7NO4S.Al/c27-23-13-12-21(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;/h5,7-8,10,12-13,15,18-20,25,27H,1-4,6,9,11,14,16-17H2;2-6,12H,1H3;1-5,11H,(H,12,13,14);/q;;;+3/p-3.
What are the key properties of 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?
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 772.90 g/mol, XLogP of 9.05, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 21051677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).