N-(2-ethenylsulfonylethyl)-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide

C33H35N4O4S+ — CID 156559774

IUPACN-(2-ethenylsulfonylethyl)-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide
SMILESC=CS(=O)(=O)CCNC(=O)CCCN(C)c1cc(/C=C2/Oc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1
InChIInChI=1S/C33H34N4O4S/c1-4-42(39,40)22-20-34-31(38)19-12-21-35(2)32-23-25(24-33-36(3)29-17-10-11-18-30(29)41-33)27-15-8-9-16-28(27)37(32)26-13-6-5-7-14-26/h4-11,13-18,23-24H,1,12,19-22H2,2-3H3/p+1
InChIKeyLGVVVYWMMHSSFV-UHFFFAOYSA-O
MW583.73 g/mol
LogP4.83
Rot. Bonds11

About N-(2-ethenylsulfonylethyl)-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide

N-(2-ethenylsulfonylethyl)-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide (PubChem CID 156559774) has the molecular formula C33H35N4O4S+ and a molecular weight of 583.73 g/mol. Its IUPAC name is N-(2-ethenylsulfonylethyl)-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide.

Molecular Properties

Compound NameN-(2-ethenylsulfonylethyl)-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide
PubChem CID156559774
Molecular FormulaC33H35N4O4S+
Molecular Weight583.73 g/mol
Exact Mass583.24
IUPAC NameN-(2-ethenylsulfonylethyl)-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide
SMILESC=CS(=O)(=O)CCNC(=O)CCCN(C)c1cc(/C=C2/Oc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1
InChIInChI=1S/C33H34N4O4S/c1-4-42(39,40)22-20-34-31(38)19-12-21-35(2)32-23-25(24-33-36(3)29-17-10-11-18-30(29)41-33)27-15-8-9-16-28(27)37(32)26-13-6-5-7-14-26/h4-11,13-18,23-24H,1,12,19-22H2,2-3H3/p+1
InChIKeyLGVVVYWMMHSSFV-UHFFFAOYSA-O
XLogP4.83
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethenylsulfonylethyl)-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide?
The IUPAC name of N-(2-ethenylsulfonylethyl)-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide (CID 156559774) is N-(2-ethenylsulfonylethyl)-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide.
What is the SMILES notation for N-(2-ethenylsulfonylethyl)-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide?
The canonical SMILES for N-(2-ethenylsulfonylethyl)-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide is C=CS(=O)(=O)CCNC(=O)CCCN(C)c1cc(/C=C2/Oc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1.
What is the InChIKey of N-(2-ethenylsulfonylethyl)-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide?
The InChIKey is LGVVVYWMMHSSFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H34N4O4S/c1-4-42(39,40)22-20-34-31(38)19-12-21-35(2)32-23-25(24-33-36(3)29-17-10-11-18-30(29)41-33)27-15-8-9-16-28(27)37(32)26-13-6-5-7-14-26/h4-11,13-18,23-24H,1,12,19-22H2,2-3H3/p+1.
What are the key properties of N-(2-ethenylsulfonylethyl)-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide?
N-(2-ethenylsulfonylethyl)-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide has a molecular weight of 583.73 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethenylsulfonylethyl)-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide is sourced from PubChem (CID 156559774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).