N-[1-ethyl-2-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-6-yl]acetamide

C26H30N3OS+ — CID 3149307

About N-[1-ethyl-2-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-6-yl]acetamide

N-[1-ethyl-2-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-6-yl]acetamide (PubChem CID 3149307) has the molecular formula C26H30N3OS+ and a molecular weight of 432.61 g/mol. Its IUPAC name is N-[1-ethyl-2-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-ethyl-2-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-6-yl]acetamide
• PubChem CID: 3149307
• Molecular Formula: C26H30N3OS+
• Molecular Weight: 432.61 g/mol
• Exact Mass: 432.21
• IUPAC Name: N-[1-ethyl-2-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-6-yl]acetamide
• SMILES: CCCCCN1C(=Cc2ccc3cc(NC(C)=O)ccc3[n+]2CC)Sc2ccccc21
• InChI: InChI=1S/C26H29N3OS/c1-4-6-9-16-29-24-10-7-8-11-25(24)31-26(29)18-22-14-12-20-17-21(27-19(3)30)13-15-23(20)28(22)5-2/h7-8,10-15,17-18H,4-6,9,16H2,1-3H3/p+1
• InChIKey: SNBNUWJQBJCXDR-UHFFFAOYSA-O
• XLogP: 6.21
• TPSA: 36.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.61
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-ethyl-2-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-6-yl]acetamide?

The IUPAC name of N-[1-ethyl-2-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-6-yl]acetamide (CID 3149307) is N-[1-ethyl-2-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-6-yl]acetamide.

What is the SMILES notation for N-[1-ethyl-2-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-6-yl]acetamide?

The canonical SMILES for N-[1-ethyl-2-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-6-yl]acetamide is CCCCCN1C(=Cc2ccc3cc(NC(C)=O)ccc3[n+]2CC)Sc2ccccc21.

What is the InChIKey of N-[1-ethyl-2-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-6-yl]acetamide?

The InChIKey is SNBNUWJQBJCXDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29N3OS/c1-4-6-9-16-29-24-10-7-8-11-25(24)31-26(29)18-22-14-12-20-17-21(27-19(3)30)13-15-23(20)28(22)5-2/h7-8,10-15,17-18H,4-6,9,16H2,1-3H3/p+1.

What are the key properties of N-[1-ethyl-2-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-6-yl]acetamide?

N-[1-ethyl-2-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-6-yl]acetamide has a molecular weight of 432.61 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-ethyl-2-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-6-yl]acetamide is sourced from PubChem (CID 3149307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).