N,N-dipentyl-11-piperidin-1-ylundecan-1-amine;bis(2,4,6-trinitrobenzenesulfonic acid)

C38H60N8O18S2 — CID 131880791

About N,N-dipentyl-11-piperidin-1-ylundecan-1-amine;bis(2,4,6-trinitrobenzenesulfonic acid)

N,N-dipentyl-11-piperidin-1-ylundecan-1-amine;bis(2,4,6-trinitrobenzenesulfonic acid) (PubChem CID 131880791) has the molecular formula C38H60N8O18S2 and a molecular weight of 981.07 g/mol. Its IUPAC name is N,N-dipentyl-11-piperidin-1-ylundecan-1-amine;bis(2,4,6-trinitrobenzenesulfonic acid).

Molecular Properties

• Compound Name: N,N-dipentyl-11-piperidin-1-ylundecan-1-amine;bis(2,4,6-trinitrobenzenesulfonic acid)
• PubChem CID: 131880791
• Molecular Formula: C38H60N8O18S2
• Molecular Weight: 981.07 g/mol
• Exact Mass: 980.35
• IUPAC Name: N,N-dipentyl-11-piperidin-1-ylundecan-1-amine;bis(2,4,6-trinitrobenzenesulfonic acid)
• SMILES: CCCCCN(CCCCC)CCCCCCCCCCCN1CCCCC1.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H54N2.2C6H3N3O9S/c1-3-5-15-21-27(22-16-6-4-2)23-17-12-10-8-7-9-11-13-18-24-28-25-19-14-20-26-28;2*10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h3-26H2,1-2H3;2*1-2H,(H,16,17,18)
• InChIKey: OWFVJRBHZGGZNX-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 374.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.07
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dipentyl-11-piperidin-1-ylundecan-1-amine;bis(2,4,6-trinitrobenzenesulfonic acid)?

The IUPAC name of N,N-dipentyl-11-piperidin-1-ylundecan-1-amine;bis(2,4,6-trinitrobenzenesulfonic acid) (CID 131880791) is N,N-dipentyl-11-piperidin-1-ylundecan-1-amine;bis(2,4,6-trinitrobenzenesulfonic acid).

What is the SMILES notation for N,N-dipentyl-11-piperidin-1-ylundecan-1-amine;bis(2,4,6-trinitrobenzenesulfonic acid)?

The canonical SMILES for N,N-dipentyl-11-piperidin-1-ylundecan-1-amine;bis(2,4,6-trinitrobenzenesulfonic acid) is CCCCCN(CCCCC)CCCCCCCCCCCN1CCCCC1.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c1.

What is the InChIKey of N,N-dipentyl-11-piperidin-1-ylundecan-1-amine;bis(2,4,6-trinitrobenzenesulfonic acid)?

The InChIKey is OWFVJRBHZGGZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54N2.2C6H3N3O9S/c1-3-5-15-21-27(22-16-6-4-2)23-17-12-10-8-7-9-11-13-18-24-28-25-19-14-20-26-28;2*10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h3-26H2,1-2H3;2*1-2H,(H,16,17,18).

What are the key properties of N,N-dipentyl-11-piperidin-1-ylundecan-1-amine;bis(2,4,6-trinitrobenzenesulfonic acid)?

N,N-dipentyl-11-piperidin-1-ylundecan-1-amine;bis(2,4,6-trinitrobenzenesulfonic acid) has a molecular weight of 981.07 g/mol, XLogP of 8.98, 28 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dipentyl-11-piperidin-1-ylundecan-1-amine;bis(2,4,6-trinitrobenzenesulfonic acid) is sourced from PubChem (CID 131880791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).