1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosadeuterio(1,2-13C2)dodec-1-ene;2,4,5-trideuterio-1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium;chloride

C34H69ClN2O — CID 173037670

About 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosadeuterio(1,2-13C2)dodec-1-ene;2,4,5-trideuterio-1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium;chloride

1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosadeuterio(1,2-13C2)dodec-1-ene;2,4,5-trideuterio-1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium;chloride (PubChem CID 173037670) has the molecular formula C34H69ClN2O and a molecular weight of 603.65 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosadeuterio(1,2-13C2)dodec-1-ene;2,4,5-trideuterio-1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium;chloride.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosadeuterio(1,2-13C2)dodec-1-ene;2,4,5-trideuterio-1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium;chloride
• PubChem CID: 173037670
• Molecular Formula: C34H69ClN2O
• Molecular Weight: 603.65 g/mol
• Exact Mass: 602.79
• IUPAC Name: 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosadeuterio(1,2-13C2)dodec-1-ene;2,4,5-trideuterio-1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium;chloride
• SMILES: [2H]C(CCCCCCCCCCC)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])O.[2H][13C]([2H])=[13C]([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H].[2H]c1c([2H])[n+](C([2H])([2H])[2H])c([2H])n1C([2H])([2H])C([2H])([2H])[2H].[Cl-]
• InChI: InChI=1S/C16H34O.C12H24.C6H11N2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-3-5-7-9-11-12-10-8-6-4-2;1-3-8-5-4-7(2)6-8;/h17H,2-16H2,1H3;3H,1,4-12H2,2H3;4-6H,3H2,1-2H3;1H/q;;+1;/p-1/i12D,13D2,14D2,15D2,16D2;1+1D2,2D3,3+1D,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2;1D3,2D3,3D2,4D,5D,6D
• InChIKey: XYUVYIOAAJMCIL-CGIBTEPVSA-M
• XLogP: 7.50
• TPSA: 29.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 27
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosadeuterio(1,2-13C2)dodec-1-ene;2,4,5-trideuterio-1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium;chloride?

The IUPAC name of 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosadeuterio(1,2-13C2)dodec-1-ene;2,4,5-trideuterio-1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium;chloride (CID 173037670) is 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosadeuterio(1,2-13C2)dodec-1-ene;2,4,5-trideuterio-1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium;chloride.

What is the SMILES notation for 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosadeuterio(1,2-13C2)dodec-1-ene;2,4,5-trideuterio-1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium;chloride?

The canonical SMILES for 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosadeuterio(1,2-13C2)dodec-1-ene;2,4,5-trideuterio-1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium;chloride is [2H]C(CCCCCCCCCCC)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])O.[2H][13C]([2H])=[13C]([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H].[2H]c1c([2H])[n+](C([2H])([2H])[2H])c([2H])n1C([2H])([2H])C([2H])([2H])[2H].[Cl-].

What is the InChIKey of 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosadeuterio(1,2-13C2)dodec-1-ene;2,4,5-trideuterio-1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium;chloride?

The InChIKey is XYUVYIOAAJMCIL-CGIBTEPVSA-M. The full InChI is InChI=1S/C16H34O.C12H24.C6H11N2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-3-5-7-9-11-12-10-8-6-4-2;1-3-8-5-4-7(2)6-8;/h17H,2-16H2,1H3;3H,1,4-12H2,2H3;4-6H,3H2,1-2H3;1H/q;;+1;/p-1/i12D,13D2,14D2,15D2,16D2;1+1D2,2D3,3+1D,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2;1D3,2D3,3D2,4D,5D,6D;.

What are the key properties of 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosadeuterio(1,2-13C2)dodec-1-ene;2,4,5-trideuterio-1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium;chloride?

1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosadeuterio(1,2-13C2)dodec-1-ene;2,4,5-trideuterio-1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium;chloride has a molecular weight of 603.65 g/mol, XLogP of 7.50, 27 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosadeuterio(1,2-13C2)dodec-1-ene;2,4,5-trideuterio-1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium;chloride is sourced from PubChem (CID 173037670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).