[N-[4-[6,7-dimethoxy-1-methyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-C-methylcarbonimidoyl]azanide

C26H31N5O2S — CID 72720504

About [N-[4-[6,7-dimethoxy-1-methyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-C-methylcarbonimidoyl]azanide

[N-[4-[6,7-dimethoxy-1-methyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-C-methylcarbonimidoyl]azanide (PubChem CID 72720504) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is [N-[4-[6,7-dimethoxy-1-methyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-C-methylcarbonimidoyl]azanide.

Molecular Properties

• Compound Name: [N-[4-[6,7-dimethoxy-1-methyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-C-methylcarbonimidoyl]azanide
• PubChem CID: 72720504
• Molecular Formula: C26H31N5O2S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.22
• IUPAC Name: [N-[4-[6,7-dimethoxy-1-methyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-C-methylcarbonimidoyl]azanide
• SMILES: COc1cc2c(/C=C3/Sc4ccccc4N3C)nc(CCCC/N=C(\C)[NH-])[n+](C)c2cc1OC
• InChI: InChI=1S/C26H31N5O2S/c1-17(27)28-13-9-8-12-25-29-19(15-26-31(3)20-10-6-7-11-24(20)34-26)18-14-22(32-4)23(33-5)16-21(18)30(25)2/h6-7,10-11,14-16H,8-9,12-13H2,1-5H3,(H-,27,28)
• InChIKey: BVNMFWPJBPYXGZ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 74.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [N-[4-[6,7-dimethoxy-1-methyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-C-methylcarbonimidoyl]azanide?

The IUPAC name of [N-[4-[6,7-dimethoxy-1-methyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-C-methylcarbonimidoyl]azanide (CID 72720504) is [N-[4-[6,7-dimethoxy-1-methyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-C-methylcarbonimidoyl]azanide.

What is the SMILES notation for [N-[4-[6,7-dimethoxy-1-methyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-C-methylcarbonimidoyl]azanide?

The canonical SMILES for [N-[4-[6,7-dimethoxy-1-methyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-C-methylcarbonimidoyl]azanide is COc1cc2c(/C=C3/Sc4ccccc4N3C)nc(CCCC/N=C(\C)[NH-])[n+](C)c2cc1OC.

What is the InChIKey of [N-[4-[6,7-dimethoxy-1-methyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-C-methylcarbonimidoyl]azanide?

The InChIKey is BVNMFWPJBPYXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-17(27)28-13-9-8-12-25-29-19(15-26-31(3)20-10-6-7-11-24(20)34-26)18-14-22(32-4)23(33-5)16-21(18)30(25)2/h6-7,10-11,14-16H,8-9,12-13H2,1-5H3,(H-,27,28).

What are the key properties of [N-[4-[6,7-dimethoxy-1-methyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-C-methylcarbonimidoyl]azanide?

[N-[4-[6,7-dimethoxy-1-methyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-C-methylcarbonimidoyl]azanide has a molecular weight of 477.63 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [N-[4-[6,7-dimethoxy-1-methyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-C-methylcarbonimidoyl]azanide is sourced from PubChem (CID 72720504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).