4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]-N-[1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)piperidin-4-yl]butanimidate

C43H45N5O3S — CID 25206660

About 4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]-N-[1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)piperidin-4-yl]butanimidate

4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]-N-[1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)piperidin-4-yl]butanimidate (PubChem CID 25206660) has the molecular formula C43H45N5O3S and a molecular weight of 711.93 g/mol. Its IUPAC name is 4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]-N-[1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)piperidin-4-yl]butanimidate.

Molecular Properties

• Compound Name: 4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]-N-[1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)piperidin-4-yl]butanimidate
• PubChem CID: 25206660
• Molecular Formula: C43H45N5O3S
• Molecular Weight: 711.93 g/mol
• Exact Mass: 711.32
• IUPAC Name: 4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]-N-[1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)piperidin-4-yl]butanimidate
• SMILES: CC1=C(C)C(=O)C(N2CCC(/N=C(\[O-])CCCN(C)c3cc(/C=C4/Sc5ccccc5N4C)c4ccccc4[n+]3-c3ccccc3)CC2)=C(C)C1=O
• InChI: InChI=1S/C43H45N5O3S/c1-28-29(2)43(51)41(30(3)42(28)50)47-24-21-32(22-25-47)44-38(49)20-13-23-45(4)39-26-31(27-40-46(5)36-18-11-12-19-37(36)52-40)34-16-9-10-17-35(34)48(39)33-14-7-6-8-15-33/h6-12,14-19,26-27,32H,13,20-25H2,1-5H3
• InChIKey: DRRJCQHYVHEBKJ-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 83.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.93
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]-N-[1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)piperidin-4-yl]butanimidate?

The IUPAC name of 4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]-N-[1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)piperidin-4-yl]butanimidate (CID 25206660) is 4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]-N-[1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)piperidin-4-yl]butanimidate.

What is the SMILES notation for 4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]-N-[1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)piperidin-4-yl]butanimidate?

The canonical SMILES for 4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]-N-[1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)piperidin-4-yl]butanimidate is CC1=C(C)C(=O)C(N2CCC(/N=C(\[O-])CCCN(C)c3cc(/C=C4/Sc5ccccc5N4C)c4ccccc4[n+]3-c3ccccc3)CC2)=C(C)C1=O.

What is the InChIKey of 4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]-N-[1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)piperidin-4-yl]butanimidate?

The InChIKey is DRRJCQHYVHEBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N5O3S/c1-28-29(2)43(51)41(30(3)42(28)50)47-24-21-32(22-25-47)44-38(49)20-13-23-45(4)39-26-31(27-40-46(5)36-18-11-12-19-37(36)52-40)34-16-9-10-17-35(34)48(39)33-14-7-6-8-15-33/h6-12,14-19,26-27,32H,13,20-25H2,1-5H3.

What are the key properties of 4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]-N-[1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)piperidin-4-yl]butanimidate?

4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]-N-[1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)piperidin-4-yl]butanimidate has a molecular weight of 711.93 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]-N-[1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)piperidin-4-yl]butanimidate is sourced from PubChem (CID 25206660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).