N-(6-aminohexyl)-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide chloride

C26H31ClN4OS — CID 155560771

About N-(6-aminohexyl)-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide chloride

N-(6-aminohexyl)-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide chloride (PubChem CID 155560771) has the molecular formula C26H31ClN4OS and a molecular weight of 483.08 g/mol. Its IUPAC name is N-(6-aminohexyl)-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide chloride.

Molecular Properties

• Compound Name: N-(6-aminohexyl)-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide chloride
• PubChem CID: 155560771
• Molecular Formula: C26H31ClN4OS
• Molecular Weight: 483.08 g/mol
• Exact Mass: 482.19
• IUPAC Name: N-(6-aminohexyl)-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide chloride
• SMILES: CN1/C(=C/c2cc[n+](CC(=O)NCCCCCCN)c3ccccc23)Sc2ccccc21.[Cl-]
• InChI: InChI=1S/C26H30N4OS.ClH/c1-29-23-12-6-7-13-24(23)32-26(29)18-20-14-17-30(22-11-5-4-10-21(20)22)19-25(31)28-16-9-3-2-8-15-27;/h4-7,10-14,17-18H,2-3,8-9,15-16,19,27H2,1H3;1H
• InChIKey: PDYAFNFSKHWAJB-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 62.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.08
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-(6-aminohexyl)-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide chloride?

The IUPAC name of N-(6-aminohexyl)-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide chloride (CID 155560771) is N-(6-aminohexyl)-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide chloride.

What is the SMILES notation for N-(6-aminohexyl)-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide chloride?

The canonical SMILES for N-(6-aminohexyl)-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide chloride is CN1/C(=C/c2cc[n+](CC(=O)NCCCCCCN)c3ccccc23)Sc2ccccc21.[Cl-].

What is the InChIKey of N-(6-aminohexyl)-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide chloride?

The InChIKey is PDYAFNFSKHWAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4OS.ClH/c1-29-23-12-6-7-13-24(23)32-26(29)18-20-14-17-30(22-11-5-4-10-21(20)22)19-25(31)28-16-9-3-2-8-15-27;/h4-7,10-14,17-18H,2-3,8-9,15-16,19,27H2,1H3;1H.

What are the key properties of N-(6-aminohexyl)-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide chloride?

N-(6-aminohexyl)-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide chloride has a molecular weight of 483.08 g/mol, XLogP of 1.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-aminohexyl)-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 155560771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).