bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-6-yl)-2-[4-[2-[(1-methylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide

C44H42N4O8S2 — CID 3052421

IUPACbis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-6-yl)-2-[4-[2-[(1-methylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide
SMILESC[n+]1cccc2cc(NC(=O)Cc3ccc(CC(=O)Nc4ccc5c(ccc[n+]5C)c4)cc3)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C30H26N4O2.2C7H8O3S/c1-33-15-3-5-23-19-25(11-13-27(23)33)31-29(35)17-21-7-9-22(10-8-21)18-30(36)32-26-12-14-28-24(20-26)6-4-16-34(28)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-16,19-20H,17-18H2,1-2H3;2*2-5H,1H3,(H,8,9,10)
InChIKeyIHARZPRGVHFKIK-UHFFFAOYSA-N
MW818.97 g/mol
LogP5.80
Rot. Bonds8

About bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-6-yl)-2-[4-[2-[(1-methylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide

bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-6-yl)-2-[4-[2-[(1-methylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide (PubChem CID 3052421) has the molecular formula C44H42N4O8S2 and a molecular weight of 818.97 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-6-yl)-2-[4-[2-[(1-methylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide.

Molecular Properties

Compound Namebis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-6-yl)-2-[4-[2-[(1-methylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide
PubChem CID3052421
Molecular FormulaC44H42N4O8S2
Molecular Weight818.97 g/mol
Exact Mass818.24
IUPAC Namebis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-6-yl)-2-[4-[2-[(1-methylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide
SMILESC[n+]1cccc2cc(NC(=O)Cc3ccc(CC(=O)Nc4ccc5c(ccc[n+]5C)c4)cc3)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C30H26N4O2.2C7H8O3S/c1-33-15-3-5-23-19-25(11-13-27(23)33)31-29(35)17-21-7-9-22(10-8-21)18-30(36)32-26-12-14-28-24(20-26)6-4-16-34(28)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-16,19-20H,17-18H2,1-2H3;2*2-5H,1H3,(H,8,9,10)
InChIKeyIHARZPRGVHFKIK-UHFFFAOYSA-N
XLogP5.80
TPSA180.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.97
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
CID 54604189
N-(1-methylquinolin-1-ium-6-yl)acetamide
CID 66522945
2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21127283
barium(2+);bis(4-[[2-(4-methoxyphenyl)acetyl]amino]benzenesulfonate)
CID 45049422
N-(4-methylphenyl)-2-naphthalen-2-ylacetamide
CID 9411639
2-(4-acetamidophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 55377318
N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
CID 20839923
2-(4-methylphenyl)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]acetamide
CID 9224098
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-(4-methylphenyl)acetamide
CID 27228794
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)acetamide
CID 28580249
N-(4-ethylphenyl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 100788011
N-(4-chloro-3-hydroxyphenyl)-2-(4-methylphenyl)acetamide
CID 64787693

Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-6-yl)-2-[4-[2-[(1-methylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide?
The IUPAC name of bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-6-yl)-2-[4-[2-[(1-methylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide (CID 3052421) is bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-6-yl)-2-[4-[2-[(1-methylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide.
What is the SMILES notation for bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-6-yl)-2-[4-[2-[(1-methylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide?
The canonical SMILES for bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-6-yl)-2-[4-[2-[(1-methylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide is C[n+]1cccc2cc(NC(=O)Cc3ccc(CC(=O)Nc4ccc5c(ccc[n+]5C)c4)cc3)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-6-yl)-2-[4-[2-[(1-methylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide?
The InChIKey is IHARZPRGVHFKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2.2C7H8O3S/c1-33-15-3-5-23-19-25(11-13-27(23)33)31-29(35)17-21-7-9-22(10-8-21)18-30(36)32-26-12-14-28-24(20-26)6-4-16-34(28)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-16,19-20H,17-18H2,1-2H3;2*2-5H,1H3,(H,8,9,10).
What are the key properties of bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-6-yl)-2-[4-[2-[(1-methylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide?
bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-6-yl)-2-[4-[2-[(1-methylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide has a molecular weight of 818.97 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-6-yl)-2-[4-[2-[(1-methylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide is sourced from PubChem (CID 3052421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).