2,3-dimethyl-5-[methyl-[3-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]amino]cyclohexa-2,5-diene-1,4-dione

C37H37N4O2S+ — CID 25206498

About 2,3-dimethyl-5-[methyl-[3-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]amino]cyclohexa-2,5-diene-1,4-dione

2,3-dimethyl-5-[methyl-[3-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]amino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 25206498) has the molecular formula C37H37N4O2S+ and a molecular weight of 601.80 g/mol. Its IUPAC name is 2,3-dimethyl-5-[methyl-[3-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]amino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2,3-dimethyl-5-[methyl-[3-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]amino]cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 25206498
• Molecular Formula: C37H37N4O2S+
• Molecular Weight: 601.80 g/mol
• Exact Mass: 601.26
• IUPAC Name: 2,3-dimethyl-5-[methyl-[3-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]amino]cyclohexa-2,5-diene-1,4-dione
• SMILES: CC1=C(C)C(=O)C(N(C)CCCN(C)c2cc(/C=C3/Sc4ccccc4N3C)c3ccccc3[n+]2-c2ccccc2)=CC1=O
• InChI: InChI=1S/C37H37N4O2S/c1-25-26(2)37(43)32(24-33(25)42)38(3)20-13-21-39(4)35-22-27(23-36-40(5)31-18-11-12-19-34(31)44-36)29-16-9-10-17-30(29)41(35)28-14-7-6-8-15-28/h6-12,14-19,22-24H,13,20-21H2,1-5H3/q+1
• InChIKey: HJFAEXNPRSVVJX-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 47.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.80
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-[methyl-[3-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]amino]cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2,3-dimethyl-5-[methyl-[3-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]amino]cyclohexa-2,5-diene-1,4-dione (CID 25206498) is 2,3-dimethyl-5-[methyl-[3-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]amino]cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2,3-dimethyl-5-[methyl-[3-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]amino]cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2,3-dimethyl-5-[methyl-[3-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]amino]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(N(C)CCCN(C)c2cc(/C=C3/Sc4ccccc4N3C)c3ccccc3[n+]2-c2ccccc2)=CC1=O.

What is the InChIKey of 2,3-dimethyl-5-[methyl-[3-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]amino]cyclohexa-2,5-diene-1,4-dione?

The InChIKey is HJFAEXNPRSVVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N4O2S/c1-25-26(2)37(43)32(24-33(25)42)38(3)20-13-21-39(4)35-22-27(23-36-40(5)31-18-11-12-19-34(31)44-36)29-16-9-10-17-30(29)41(35)28-14-7-6-8-15-28/h6-12,14-19,22-24H,13,20-21H2,1-5H3/q+1.

What are the key properties of 2,3-dimethyl-5-[methyl-[3-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]amino]cyclohexa-2,5-diene-1,4-dione?

2,3-dimethyl-5-[methyl-[3-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]amino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 601.80 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-5-[methyl-[3-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]amino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 25206498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).