ethane;3-methylbutanal;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C25H52N2O7S — CID 142541752

About ethane;3-methylbutanal;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

ethane;3-methylbutanal;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 142541752) has the molecular formula C25H52N2O7S and a molecular weight of 524.77 g/mol. Its IUPAC name is ethane;3-methylbutanal;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: ethane;3-methylbutanal;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 142541752
• Molecular Formula: C25H52N2O7S
• Molecular Weight: 524.77 g/mol
• Exact Mass: 524.35
• IUPAC Name: ethane;3-methylbutanal;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC.CC(C)CC=O.CNCCOCCOCCOCCOCCNC(=O)OC1CCC(S)CC1
• InChI: InChI=1S/C18H36N2O6S.C5H10O.C2H6/c1-19-6-8-22-10-12-24-14-15-25-13-11-23-9-7-20-18(21)26-16-2-4-17(27)5-3-16;1-5(2)3-4-6;1-2/h16-17,19,27H,2-15H2,1H3,(H,20,21);4-5H,3H2,1-2H3;1-2H3
• InChIKey: AFCOEMXYGYQPKD-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 104.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.77
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylbutanal;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of ethane;3-methylbutanal;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 142541752) is ethane;3-methylbutanal;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for ethane;3-methylbutanal;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for ethane;3-methylbutanal;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CC.CC(C)CC=O.CNCCOCCOCCOCCOCCNC(=O)OC1CCC(S)CC1.

What is the InChIKey of ethane;3-methylbutanal;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is AFCOEMXYGYQPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O6S.C5H10O.C2H6/c1-19-6-8-22-10-12-24-14-15-25-13-11-23-9-7-20-18(21)26-16-2-4-17(27)5-3-16;1-5(2)3-4-6;1-2/h16-17,19,27H,2-15H2,1H3,(H,20,21);4-5H,3H2,1-2H3;1-2H3.

What are the key properties of ethane;3-methylbutanal;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

ethane;3-methylbutanal;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 524.77 g/mol, XLogP of 3.50, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-methylbutanal;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 142541752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).