N-[(E)-(1-methyl-2-phenylquinolin-4-ylidene)amino]hexadecane-1-sulfonamide;hydrochloride

C32H48ClN3O2S — CID 51062497

IUPACN-[(E)-(1-methyl-2-phenylquinolin-4-ylidene)amino]hexadecane-1-sulfonamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\cc(-c2ccccc2)n(C)c2ccccc12.Cl
InChIInChI=1S/C32H47N3O2S.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-26-38(36,37)34-33-30-27-32(28-22-17-16-18-23-28)35(2)31-25-20-19-24-29(30)31;/h16-20,22-25,27,34H,3-15,21,26H2,1-2H3;1H/b33-30+;
InChIKeyJMZVXZBGTMKRQS-GIKWFPBXSA-N
MW574.28 g/mol
LogP8.48
Rot. Bonds18

About N-[(E)-(1-methyl-2-phenylquinolin-4-ylidene)amino]hexadecane-1-sulfonamide;hydrochloride

N-[(E)-(1-methyl-2-phenylquinolin-4-ylidene)amino]hexadecane-1-sulfonamide;hydrochloride (PubChem CID 51062497) has the molecular formula C32H48ClN3O2S and a molecular weight of 574.28 g/mol. Its IUPAC name is N-[(E)-(1-methyl-2-phenylquinolin-4-ylidene)amino]hexadecane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(E)-(1-methyl-2-phenylquinolin-4-ylidene)amino]hexadecane-1-sulfonamide;hydrochloride
PubChem CID51062497
Molecular FormulaC32H48ClN3O2S
Molecular Weight574.28 g/mol
Exact Mass573.32
IUPAC NameN-[(E)-(1-methyl-2-phenylquinolin-4-ylidene)amino]hexadecane-1-sulfonamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\cc(-c2ccccc2)n(C)c2ccccc12.Cl
InChIInChI=1S/C32H47N3O2S.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-26-38(36,37)34-33-30-27-32(28-22-17-16-18-23-28)35(2)31-25-20-19-24-29(30)31;/h16-20,22-25,27,34H,3-15,21,26H2,1-2H3;1H/b33-30+;
InChIKeyJMZVXZBGTMKRQS-GIKWFPBXSA-N
XLogP8.48
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.28
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-methyl-2-phenylquinolin-4-ylidene)amino]hexadecane-1-sulfonamide;hydrochloride?
The IUPAC name of N-[(E)-(1-methyl-2-phenylquinolin-4-ylidene)amino]hexadecane-1-sulfonamide;hydrochloride (CID 51062497) is N-[(E)-(1-methyl-2-phenylquinolin-4-ylidene)amino]hexadecane-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-[(E)-(1-methyl-2-phenylquinolin-4-ylidene)amino]hexadecane-1-sulfonamide;hydrochloride?
The canonical SMILES for N-[(E)-(1-methyl-2-phenylquinolin-4-ylidene)amino]hexadecane-1-sulfonamide;hydrochloride is CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\cc(-c2ccccc2)n(C)c2ccccc12.Cl.
What is the InChIKey of N-[(E)-(1-methyl-2-phenylquinolin-4-ylidene)amino]hexadecane-1-sulfonamide;hydrochloride?
The InChIKey is JMZVXZBGTMKRQS-GIKWFPBXSA-N. The full InChI is InChI=1S/C32H47N3O2S.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-26-38(36,37)34-33-30-27-32(28-22-17-16-18-23-28)35(2)31-25-20-19-24-29(30)31;/h16-20,22-25,27,34H,3-15,21,26H2,1-2H3;1H/b33-30+;.
What are the key properties of N-[(E)-(1-methyl-2-phenylquinolin-4-ylidene)amino]hexadecane-1-sulfonamide;hydrochloride?
N-[(E)-(1-methyl-2-phenylquinolin-4-ylidene)amino]hexadecane-1-sulfonamide;hydrochloride has a molecular weight of 574.28 g/mol, XLogP of 8.48, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-methyl-2-phenylquinolin-4-ylidene)amino]hexadecane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 51062497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).