ethanol;N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile;sulfurochloridic acid

C26H51ClN2O5S — CID 159773161

About ethanol;N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile;sulfurochloridic acid

ethanol;N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile;sulfurochloridic acid (PubChem CID 159773161) has the molecular formula C26H51ClN2O5S and a molecular weight of 539.22 g/mol. Its IUPAC name is ethanol;N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile;sulfurochloridic acid.

Molecular Properties

• Compound Name: ethanol;N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile;sulfurochloridic acid
• PubChem CID: 159773161
• Molecular Formula: C26H51ClN2O5S
• Molecular Weight: 539.22 g/mol
• Exact Mass: 538.32
• IUPAC Name: ethanol;N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile;sulfurochloridic acid
• SMILES: CC1CCC(C(C)C)C(C#N)C1.CCNC(=O)C1CC(C)CCC1C(C)C.CCO.O=S(=O)(O)Cl
• InChI: InChI=1S/C13H25NO.C11H19N.C2H6O.ClHO3S/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3;1-8(2)11-5-4-9(3)6-10(11)7-12;1-2-3;1-5(2,3)4/h9-12H,5-8H2,1-4H3,(H,14,15);8-11H,4-6H2,1-3H3;3H,2H2,1H3;(H,2,3,4)
• InChIKey: NGJOAAMPPTVHFM-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 127.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.22
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanol;N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile;sulfurochloridic acid?

The IUPAC name of ethanol;N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile;sulfurochloridic acid (CID 159773161) is ethanol;N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile;sulfurochloridic acid.

What is the SMILES notation for ethanol;N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile;sulfurochloridic acid?

The canonical SMILES for ethanol;N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile;sulfurochloridic acid is CC1CCC(C(C)C)C(C#N)C1.CCNC(=O)C1CC(C)CCC1C(C)C.CCO.O=S(=O)(O)Cl.

What is the InChIKey of ethanol;N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile;sulfurochloridic acid?

The InChIKey is NGJOAAMPPTVHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO.C11H19N.C2H6O.ClHO3S/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3;1-8(2)11-5-4-9(3)6-10(11)7-12;1-2-3;1-5(2,3)4/h9-12H,5-8H2,1-4H3,(H,14,15);8-11H,4-6H2,1-3H3;3H,2H2,1H3;(H,2,3,4).

What are the key properties of ethanol;N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile;sulfurochloridic acid?

ethanol;N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile;sulfurochloridic acid has a molecular weight of 539.22 g/mol, XLogP of 6.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile;sulfurochloridic acid is sourced from PubChem (CID 159773161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).