CID 166047218

C34H64BN5O12S2 — CID 166047218

About CID 166047218

CID 166047218 (PubChem CID 166047218) has the molecular formula C34H64BN5O12S2 and a molecular weight of 809.85 g/mol.

Molecular Properties

• Compound Name: CID 166047218
• PubChem CID: 166047218
• Molecular Formula: C34H64BN5O12S2
• Molecular Weight: 809.85 g/mol
• Exact Mass: 809.41
• IUPAC Name: —
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[B]CC1CC(CONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)OS(=O)(=O)[O-])N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C18H29BN4O12S2.C16H36N/c1-18(2,3)33-17(26)21-8-11(7-19)6-13(21)10-32-20-15(24)14-5-4-12-9-22(14)16(25)23(12)34-37(30,31)35-36(27,28)29;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h11-14H,4-10H2,1-3H3,(H,20,24)(H,27,28,29);5-16H2,1-4H3/q;+1/p-1/t11?,12-,13?,14+;/m1./s1
• InChIKey: PRXMELQNUBHGDD-YNHJPZQTSA-M
• XLogP: 4.17
• TPSA: 201.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.85
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 166047218?

The IUPAC name of CID 166047218 (CID 166047218) is not available.

What is the SMILES notation for CID 166047218?

The canonical SMILES for CID 166047218 is CCCC[N+](CCCC)(CCCC)CCCC.[B]CC1CC(CONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)OS(=O)(=O)[O-])N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of CID 166047218?

The InChIKey is PRXMELQNUBHGDD-YNHJPZQTSA-M. The full InChI is InChI=1S/C18H29BN4O12S2.C16H36N/c1-18(2,3)33-17(26)21-8-11(7-19)6-13(21)10-32-20-15(24)14-5-4-12-9-22(14)16(25)23(12)34-37(30,31)35-36(27,28)29;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h11-14H,4-10H2,1-3H3,(H,20,24)(H,27,28,29);5-16H2,1-4H3/q;+1/p-1/t11?,12-,13?,14+;/m1./s1.

What are the key properties of CID 166047218?

CID 166047218 has a molecular weight of 809.85 g/mol, XLogP of 4.17, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 166047218 is sourced from PubChem (CID 166047218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).