N-(1-ethylquinolin-1-ium-6-yl)-4-[4-[4-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide;bis(4-methylbenzenesulfonate)

C62H54N4O8S2 — CID 90669828

IUPACN-(1-ethylquinolin-1-ium-6-yl)-4-[4-[4-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide;bis(4-methylbenzenesulfonate)
SMILESCC[n+]1cccc2cc(NC(=O)c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=O)Nc7ccc8c(ccc[n+]8CC)c7)cc6)cc5)cc4)cc3)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C48H38N4O2.2C7H8O3S/c1-3-51-29-5-7-41-31-43(25-27-45(41)51)49-47(53)39-21-17-37(18-22-39)35-13-9-33(10-14-35)34-11-15-36(16-12-34)38-19-23-40(24-20-38)48(54)50-44-26-28-46-42(32-44)8-6-30-52(46)4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-32H,3-4H2,1-2H3;2*2-5H,1H3,(H,8,9,10)
InChIKeyJZTAYOHQFARDPR-UHFFFAOYSA-N
MW1047.27 g/mol
LogP11.91
Rot. Bonds11

About N-(1-ethylquinolin-1-ium-6-yl)-4-[4-[4-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide;bis(4-methylbenzenesulfonate)

N-(1-ethylquinolin-1-ium-6-yl)-4-[4-[4-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide;bis(4-methylbenzenesulfonate) (PubChem CID 90669828) has the molecular formula C62H54N4O8S2 and a molecular weight of 1047.27 g/mol. Its IUPAC name is N-(1-ethylquinolin-1-ium-6-yl)-4-[4-[4-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound NameN-(1-ethylquinolin-1-ium-6-yl)-4-[4-[4-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide;bis(4-methylbenzenesulfonate)
PubChem CID90669828
Molecular FormulaC62H54N4O8S2
Molecular Weight1047.27 g/mol
Exact Mass1046.34
IUPAC NameN-(1-ethylquinolin-1-ium-6-yl)-4-[4-[4-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide;bis(4-methylbenzenesulfonate)
SMILESCC[n+]1cccc2cc(NC(=O)c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=O)Nc7ccc8c(ccc[n+]8CC)c7)cc6)cc5)cc4)cc3)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C48H38N4O2.2C7H8O3S/c1-3-51-29-5-7-41-31-43(25-27-45(41)51)49-47(53)39-21-17-37(18-22-39)35-13-9-33(10-14-35)34-11-15-36(16-12-34)38-19-23-40(24-20-38)48(54)50-44-26-28-46-42(32-44)8-6-30-52(46)4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-32H,3-4H2,1-2H3;2*2-5H,1H3,(H,8,9,10)
InChIKeyJZTAYOHQFARDPR-UHFFFAOYSA-N
XLogP11.91
TPSA180.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.27
LogP ≤ 511.91
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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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylquinolin-1-ium-6-yl)-4-[4-[4-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of N-(1-ethylquinolin-1-ium-6-yl)-4-[4-[4-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide;bis(4-methylbenzenesulfonate) (CID 90669828) is N-(1-ethylquinolin-1-ium-6-yl)-4-[4-[4-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide;bis(4-methylbenzenesulfonate).
What is the SMILES notation for N-(1-ethylquinolin-1-ium-6-yl)-4-[4-[4-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for N-(1-ethylquinolin-1-ium-6-yl)-4-[4-[4-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide;bis(4-methylbenzenesulfonate) is CC[n+]1cccc2cc(NC(=O)c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=O)Nc7ccc8c(ccc[n+]8CC)c7)cc6)cc5)cc4)cc3)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of N-(1-ethylquinolin-1-ium-6-yl)-4-[4-[4-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The InChIKey is JZTAYOHQFARDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N4O2.2C7H8O3S/c1-3-51-29-5-7-41-31-43(25-27-45(41)51)49-47(53)39-21-17-37(18-22-39)35-13-9-33(10-14-35)34-11-15-36(16-12-34)38-19-23-40(24-20-38)48(54)50-44-26-28-46-42(32-44)8-6-30-52(46)4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-32H,3-4H2,1-2H3;2*2-5H,1H3,(H,8,9,10).
What are the key properties of N-(1-ethylquinolin-1-ium-6-yl)-4-[4-[4-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide;bis(4-methylbenzenesulfonate)?
N-(1-ethylquinolin-1-ium-6-yl)-4-[4-[4-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide;bis(4-methylbenzenesulfonate) has a molecular weight of 1047.27 g/mol, XLogP of 11.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylquinolin-1-ium-6-yl)-4-[4-[4-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 90669828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).