ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide

C34H74N6O4 — CID 155739514

About ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide

ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide (PubChem CID 155739514) has the molecular formula C34H74N6O4 and a molecular weight of 631.00 g/mol. Its IUPAC name is ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide.

Molecular Properties

• Compound Name: ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide
• PubChem CID: 155739514
• Molecular Formula: C34H74N6O4
• Molecular Weight: 631.00 g/mol
• Exact Mass: 630.58
• IUPAC Name: ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide
• SMILES: CC.CC.CC.CC(=O)NCCCCCOCCOCCCCCC(C)C.CC(C)NCCc1cn(CCCNC=O)nn1
• InChI: InChI=1S/C17H35NO3.C11H21N5O.3C2H6/c1-16(2)10-6-4-8-12-20-14-15-21-13-9-5-7-11-18-17(3)19;1-10(2)13-6-4-11-8-16(15-14-11)7-3-5-12-9-17;3*1-2/h16H,4-15H2,1-3H3,(H,18,19);8-10,13H,3-7H2,1-2H3,(H,12,17);3*1-2H3
• InChIKey: INYRCJIARNHMNC-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 119.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.00
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide?

The IUPAC name of ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide (CID 155739514) is ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide.

What is the SMILES notation for ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide?

The canonical SMILES for ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide is CC.CC.CC.CC(=O)NCCCCCOCCOCCCCCC(C)C.CC(C)NCCc1cn(CCCNC=O)nn1.

What is the InChIKey of ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide?

The InChIKey is INYRCJIARNHMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO3.C11H21N5O.3C2H6/c1-16(2)10-6-4-8-12-20-14-15-21-13-9-5-7-11-18-17(3)19;1-10(2)13-6-4-11-8-16(15-14-11)7-3-5-12-9-17;3*1-2/h16H,4-15H2,1-3H3,(H,18,19);8-10,13H,3-7H2,1-2H3,(H,12,17);3*1-2H3.

What are the key properties of ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide?

ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide has a molecular weight of 631.00 g/mol, XLogP of 6.58, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide is sourced from PubChem (CID 155739514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).