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

C42H43AlN4O6S — CID 21051676

IUPAC8-[[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
SMILESCc1ccc(O[Al](Oc2ccc(CNCCCCCCC3CC4C=CC3C4)c3cccnc23)Oc2ccc(S(=O)(=O)O)c3cccnc23)c2ncccc12
InChIInChI=1S/C23H30N2O.C10H9NO.C9H7NO4S.Al/c26-22-11-10-20(21-7-5-13-25-23(21)22)16-24-12-4-2-1-3-6-18-14-17-8-9-19(18)15-17;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;/h5,7-11,13,17-19,24,26H,1-4,6,12,14-16H2;2-6,12H,1H3;1-5,11H,(H,12,13,14);/q;;;+3/p-3
InChIKeyFELCPWHKFXKTEJ-UHFFFAOYSA-K
MW758.88 g/mol
LogP8.66
Rot. Bonds16

About 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

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 (PubChem CID 21051676) has the molecular formula C42H43AlN4O6S and a molecular weight of 758.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[[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
PubChem CID21051676
Molecular FormulaC42H43AlN4O6S
Molecular Weight758.88 g/mol
Exact Mass758.27
IUPAC Name8-[[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
SMILESCc1ccc(O[Al](Oc2ccc(CNCCCCCCC3CC4C=CC3C4)c3cccnc23)Oc2ccc(S(=O)(=O)O)c3cccnc23)c2ncccc12
InChIInChI=1S/C23H30N2O.C10H9NO.C9H7NO4S.Al/c26-22-11-10-20(21-7-5-13-25-23(21)22)16-24-12-4-2-1-3-6-18-14-17-8-9-19(18)15-17;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;/h5,7-11,13,17-19,24,26H,1-4,6,12,14-16H2;2-6,12H,1H3;1-5,11H,(H,12,13,14);/q;;;+3/p-3
InChIKeyFELCPWHKFXKTEJ-UHFFFAOYSA-K
XLogP8.66
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.88
LogP ≤ 58.66
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[2.2.1]hept-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-[bis(1,5-naphthyridin-4-yloxy)alumanyloxy]quinolin-5-yl]methyl]hexan-1-amine
CID 21051658
6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine
CID 21051665
CID 21051667
CID 21051667
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[2.2.1]hept-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine
CID 21051671
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
CID 21051679
CID 21051679
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
8-[Quinolin-8-yloxy-(5-sulfoquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid
CID 58249111
CID 59965299
CID 59965299

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(O[Al](Oc2ccc(CNCCCCCCC3CC4C=CC3C4)c3cccnc23)Oc2ccc(S(=O)(=O)O)c3cccnc23)c2ncccc12.
What is the InChIKey of 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?
The InChIKey is FELCPWHKFXKTEJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H30N2O.C10H9NO.C9H7NO4S.Al/c26-22-11-10-20(21-7-5-13-25-23(21)22)16-24-12-4-2-1-3-6-18-14-17-8-9-19(18)15-17;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;/h5,7-11,13,17-19,24,26H,1-4,6,12,14-16H2;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[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid?
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 has a molecular weight of 758.88 g/mol, XLogP of 8.66, 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[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-(5-methylquinolin-8-yl)oxyalumanyl]oxyquinoline-5-sulfonic acid is sourced from PubChem (CID 21051676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).