bis(1-(3-methylbutyl)-4-(7-methyloctyl)triazole);bis(5-(3-methylbutyl)-1-(7-methyloctyl)triazole);bis(1-(6-methylheptyl)-5-(4-methylpentyl)triazole)

C96H186N18 — CID 159223530

About bis(1-(3-methylbutyl)-4-(7-methyloctyl)triazole);bis(5-(3-methylbutyl)-1-(7-methyloctyl)triazole);bis(1-(6-methylheptyl)-5-(4-methylpentyl)triazole)

bis(1-(3-methylbutyl)-4-(7-methyloctyl)triazole);bis(5-(3-methylbutyl)-1-(7-methyloctyl)triazole);bis(1-(6-methylheptyl)-5-(4-methylpentyl)triazole) (PubChem CID 159223530) has the molecular formula C96H186N18 and a molecular weight of 1592.67 g/mol. Its IUPAC name is bis(1-(3-methylbutyl)-4-(7-methyloctyl)triazole);bis(5-(3-methylbutyl)-1-(7-methyloctyl)triazole);bis(1-(6-methylheptyl)-5-(4-methylpentyl)triazole).

Molecular Properties

• Compound Name: bis(1-(3-methylbutyl)-4-(7-methyloctyl)triazole);bis(5-(3-methylbutyl)-1-(7-methyloctyl)triazole);bis(1-(6-methylheptyl)-5-(4-methylpentyl)triazole)
• PubChem CID: 159223530
• Molecular Formula: C96H186N18
• Molecular Weight: 1592.67 g/mol
• Exact Mass: 1591.51
• IUPAC Name: bis(1-(3-methylbutyl)-4-(7-methyloctyl)triazole);bis(5-(3-methylbutyl)-1-(7-methyloctyl)triazole);bis(1-(6-methylheptyl)-5-(4-methylpentyl)triazole)
• SMILES: CC(C)CCCCCCc1cn(CCC(C)C)nn1.CC(C)CCCCCCc1cn(CCC(C)C)nn1.CC(C)CCCCCCn1nncc1CCC(C)C.CC(C)CCCCCCn1nncc1CCC(C)C.CC(C)CCCCCn1nncc1CCCC(C)C.CC(C)CCCCCn1nncc1CCCC(C)C
• InChI: InChI=1S/6C16H31N3/c2*1-14(2)9-6-5-7-12-19-16(13-17-18-19)11-8-10-15(3)4;2*1-14(2)9-7-5-6-8-12-19-16(13-17-18-19)11-10-15(3)4;2*1-14(2)9-7-5-6-8-10-16-13-19(18-17-16)12-11-15(3)4/h6*13-15H,5-12H2,1-4H3
• InChIKey: KRZNHACFPTXNRV-UHFFFAOYSA-N
• XLogP: 26.84
• TPSA: 184.26 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 60
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1592.67
LogP ≤ 5	26.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-(3-methylbutyl)-4-(7-methyloctyl)triazole);bis(5-(3-methylbutyl)-1-(7-methyloctyl)triazole);bis(1-(6-methylheptyl)-5-(4-methylpentyl)triazole)?

The IUPAC name of bis(1-(3-methylbutyl)-4-(7-methyloctyl)triazole);bis(5-(3-methylbutyl)-1-(7-methyloctyl)triazole);bis(1-(6-methylheptyl)-5-(4-methylpentyl)triazole) (CID 159223530) is bis(1-(3-methylbutyl)-4-(7-methyloctyl)triazole);bis(5-(3-methylbutyl)-1-(7-methyloctyl)triazole);bis(1-(6-methylheptyl)-5-(4-methylpentyl)triazole).

What is the SMILES notation for bis(1-(3-methylbutyl)-4-(7-methyloctyl)triazole);bis(5-(3-methylbutyl)-1-(7-methyloctyl)triazole);bis(1-(6-methylheptyl)-5-(4-methylpentyl)triazole)?

The canonical SMILES for bis(1-(3-methylbutyl)-4-(7-methyloctyl)triazole);bis(5-(3-methylbutyl)-1-(7-methyloctyl)triazole);bis(1-(6-methylheptyl)-5-(4-methylpentyl)triazole) is CC(C)CCCCCCc1cn(CCC(C)C)nn1.CC(C)CCCCCCc1cn(CCC(C)C)nn1.CC(C)CCCCCCn1nncc1CCC(C)C.CC(C)CCCCCCn1nncc1CCC(C)C.CC(C)CCCCCn1nncc1CCCC(C)C.CC(C)CCCCCn1nncc1CCCC(C)C.

What is the InChIKey of bis(1-(3-methylbutyl)-4-(7-methyloctyl)triazole);bis(5-(3-methylbutyl)-1-(7-methyloctyl)triazole);bis(1-(6-methylheptyl)-5-(4-methylpentyl)triazole)?

The InChIKey is KRZNHACFPTXNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/6C16H31N3/c2*1-14(2)9-6-5-7-12-19-16(13-17-18-19)11-8-10-15(3)4;2*1-14(2)9-7-5-6-8-12-19-16(13-17-18-19)11-10-15(3)4;2*1-14(2)9-7-5-6-8-10-16-13-19(18-17-16)12-11-15(3)4/h6*13-15H,5-12H2,1-4H3.

What are the key properties of bis(1-(3-methylbutyl)-4-(7-methyloctyl)triazole);bis(5-(3-methylbutyl)-1-(7-methyloctyl)triazole);bis(1-(6-methylheptyl)-5-(4-methylpentyl)triazole)?

bis(1-(3-methylbutyl)-4-(7-methyloctyl)triazole);bis(5-(3-methylbutyl)-1-(7-methyloctyl)triazole);bis(1-(6-methylheptyl)-5-(4-methylpentyl)triazole) has a molecular weight of 1592.67 g/mol, XLogP of 26.84, 60 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-(3-methylbutyl)-4-(7-methyloctyl)triazole);bis(5-(3-methylbutyl)-1-(7-methyloctyl)triazole);bis(1-(6-methylheptyl)-5-(4-methylpentyl)triazole) is sourced from PubChem (CID 159223530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).