N',N'-diethyl-N-(6-methoxy-4-methylquinolin-8-yl)hexane-1,6-diamine;4-methylbenzenesulfonic acid

C28H41N3O4S — CID 24769161

IUPACN',N'-diethyl-N-(6-methoxy-4-methylquinolin-8-yl)hexane-1,6-diamine;4-methylbenzenesulfonic acid
SMILESCCN(CC)CCCCCCNc1cc(OC)cc2c(C)ccnc12.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H33N3O.C7H8O3S/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20;1-6-2-4-7(5-3-6)11(8,9)10/h11,13,15-16,22H,5-10,12,14H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeyLOBPWLFCZDGYKW-UHFFFAOYSA-N
MW515.72 g/mol
LogP6.11
Rot. Bonds12

About N',N'-diethyl-N-(6-methoxy-4-methylquinolin-8-yl)hexane-1,6-diamine;4-methylbenzenesulfonic acid

N',N'-diethyl-N-(6-methoxy-4-methylquinolin-8-yl)hexane-1,6-diamine;4-methylbenzenesulfonic acid (PubChem CID 24769161) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is N',N'-diethyl-N-(6-methoxy-4-methylquinolin-8-yl)hexane-1,6-diamine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN',N'-diethyl-N-(6-methoxy-4-methylquinolin-8-yl)hexane-1,6-diamine;4-methylbenzenesulfonic acid
PubChem CID24769161
Molecular FormulaC28H41N3O4S
Molecular Weight515.72 g/mol
Exact Mass515.28
IUPAC NameN',N'-diethyl-N-(6-methoxy-4-methylquinolin-8-yl)hexane-1,6-diamine;4-methylbenzenesulfonic acid
SMILESCCN(CC)CCCCCCNc1cc(OC)cc2c(C)ccnc12.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H33N3O.C7H8O3S/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20;1-6-2-4-7(5-3-6)11(8,9)10/h11,13,15-16,22H,5-10,12,14H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeyLOBPWLFCZDGYKW-UHFFFAOYSA-N
XLogP6.11
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.72
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(6-methoxy-4-methylquinolin-8-yl)hexane-1,6-diamine;4-methylbenzenesulfonic acid?
The IUPAC name of N',N'-diethyl-N-(6-methoxy-4-methylquinolin-8-yl)hexane-1,6-diamine;4-methylbenzenesulfonic acid (CID 24769161) is N',N'-diethyl-N-(6-methoxy-4-methylquinolin-8-yl)hexane-1,6-diamine;4-methylbenzenesulfonic acid.
What is the SMILES notation for N',N'-diethyl-N-(6-methoxy-4-methylquinolin-8-yl)hexane-1,6-diamine;4-methylbenzenesulfonic acid?
The canonical SMILES for N',N'-diethyl-N-(6-methoxy-4-methylquinolin-8-yl)hexane-1,6-diamine;4-methylbenzenesulfonic acid is CCN(CC)CCCCCCNc1cc(OC)cc2c(C)ccnc12.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N',N'-diethyl-N-(6-methoxy-4-methylquinolin-8-yl)hexane-1,6-diamine;4-methylbenzenesulfonic acid?
The InChIKey is LOBPWLFCZDGYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O.C7H8O3S/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20;1-6-2-4-7(5-3-6)11(8,9)10/h11,13,15-16,22H,5-10,12,14H2,1-4H3;2-5H,1H3,(H,8,9,10).
What are the key properties of N',N'-diethyl-N-(6-methoxy-4-methylquinolin-8-yl)hexane-1,6-diamine;4-methylbenzenesulfonic acid?
N',N'-diethyl-N-(6-methoxy-4-methylquinolin-8-yl)hexane-1,6-diamine;4-methylbenzenesulfonic acid has a molecular weight of 515.72 g/mol, XLogP of 6.11, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(6-methoxy-4-methylquinolin-8-yl)hexane-1,6-diamine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 24769161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).