4-[1,6-dimethyl-4-[(E)-[3-methyl-6-[4-(trimethylazaniumyl)butanoylamino]-1,3-benzothiazol-2-ylidene]methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium

C29H47N6OS+3 — CID 171634627

About 4-[1,6-dimethyl-4-[(E)-[3-methyl-6-[4-(trimethylazaniumyl)butanoylamino]-1,3-benzothiazol-2-ylidene]methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium

4-[1,6-dimethyl-4-[(E)-[3-methyl-6-[4-(trimethylazaniumyl)butanoylamino]-1,3-benzothiazol-2-ylidene]methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium (PubChem CID 171634627) has the molecular formula C29H47N6OS+3 and a molecular weight of 527.80 g/mol. Its IUPAC name is 4-[1,6-dimethyl-4-[(E)-[3-methyl-6-[4-(trimethylazaniumyl)butanoylamino]-1,3-benzothiazol-2-ylidene]methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 4-[1,6-dimethyl-4-[(E)-[3-methyl-6-[4-(trimethylazaniumyl)butanoylamino]-1,3-benzothiazol-2-ylidene]methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium
• PubChem CID: 171634627
• Molecular Formula: C29H47N6OS+3
• Molecular Weight: 527.80 g/mol
• Exact Mass: 527.35
• IUPAC Name: 4-[1,6-dimethyl-4-[(E)-[3-methyl-6-[4-(trimethylazaniumyl)butanoylamino]-1,3-benzothiazol-2-ylidene]methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium
• SMILES: Cc1cc(/C=C2/Sc3cc(NC(=O)CCC[N+](C)(C)C)ccc3N2C)nc(CCCC[N+](C)(C)C)[n+]1C
• InChI: InChI=1S/C29H46N6OS/c1-22-19-24(30-27(32(22)2)13-10-11-17-34(4,5)6)21-29-33(3)25-16-15-23(20-26(25)37-29)31-28(36)14-12-18-35(7,8)9/h15-16,19-21H,10-14,17-18H2,1-9H3/q+2/p+1
• InChIKey: LGOZGSVDUWDFAS-UHFFFAOYSA-O
• XLogP: 4.21
• TPSA: 49.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.80
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1,6-dimethyl-4-[(E)-[3-methyl-6-[4-(trimethylazaniumyl)butanoylamino]-1,3-benzothiazol-2-ylidene]methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium?

The IUPAC name of 4-[1,6-dimethyl-4-[(E)-[3-methyl-6-[4-(trimethylazaniumyl)butanoylamino]-1,3-benzothiazol-2-ylidene]methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium (CID 171634627) is 4-[1,6-dimethyl-4-[(E)-[3-methyl-6-[4-(trimethylazaniumyl)butanoylamino]-1,3-benzothiazol-2-ylidene]methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium.

What is the SMILES notation for 4-[1,6-dimethyl-4-[(E)-[3-methyl-6-[4-(trimethylazaniumyl)butanoylamino]-1,3-benzothiazol-2-ylidene]methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium?

The canonical SMILES for 4-[1,6-dimethyl-4-[(E)-[3-methyl-6-[4-(trimethylazaniumyl)butanoylamino]-1,3-benzothiazol-2-ylidene]methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium is Cc1cc(/C=C2/Sc3cc(NC(=O)CCC[N+](C)(C)C)ccc3N2C)nc(CCCC[N+](C)(C)C)[n+]1C.

What is the InChIKey of 4-[1,6-dimethyl-4-[(E)-[3-methyl-6-[4-(trimethylazaniumyl)butanoylamino]-1,3-benzothiazol-2-ylidene]methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium?

The InChIKey is LGOZGSVDUWDFAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H46N6OS/c1-22-19-24(30-27(32(22)2)13-10-11-17-34(4,5)6)21-29-33(3)25-16-15-23(20-26(25)37-29)31-28(36)14-12-18-35(7,8)9/h15-16,19-21H,10-14,17-18H2,1-9H3/q+2/p+1.

What are the key properties of 4-[1,6-dimethyl-4-[(E)-[3-methyl-6-[4-(trimethylazaniumyl)butanoylamino]-1,3-benzothiazol-2-ylidene]methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium?

4-[1,6-dimethyl-4-[(E)-[3-methyl-6-[4-(trimethylazaniumyl)butanoylamino]-1,3-benzothiazol-2-ylidene]methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium has a molecular weight of 527.80 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,6-dimethyl-4-[(E)-[3-methyl-6-[4-(trimethylazaniumyl)butanoylamino]-1,3-benzothiazol-2-ylidene]methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium is sourced from PubChem (CID 171634627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).