N-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propoxy]benzamide;thiocyanic acid

C30H48N4O8S — CID 154642859

About N-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propoxy]benzamide;thiocyanic acid

N-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propoxy]benzamide;thiocyanic acid (PubChem CID 154642859) has the molecular formula C30H48N4O8S and a molecular weight of 624.80 g/mol. Its IUPAC name is N-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propoxy]benzamide;thiocyanic acid.

Molecular Properties

• Compound Name: N-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propoxy]benzamide;thiocyanic acid
• PubChem CID: 154642859
• Molecular Formula: C30H48N4O8S
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.32
• IUPAC Name: N-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propoxy]benzamide;thiocyanic acid
• SMILES: CC(C)C#CCNC(=O)COCCOC(C)COc1cccc(C(=O)NCCOCCOCCOCCCN)c1.N#CS
• InChI: InChI=1S/C29H47N3O8.CHNS/c1-24(2)7-5-11-31-28(33)23-38-19-20-39-25(3)22-40-27-9-4-8-26(21-27)29(34)32-12-14-36-16-18-37-17-15-35-13-6-10-30;2-1-3/h4,8-9,21,24-25H,6,10-20,22-23,30H2,1-3H3,(H,31,33)(H,32,34);3H
• InChIKey: JLGOABKGRBOHIO-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 163.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.80
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propoxy]benzamide;thiocyanic acid?

The IUPAC name of N-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propoxy]benzamide;thiocyanic acid (CID 154642859) is N-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propoxy]benzamide;thiocyanic acid.

What is the SMILES notation for N-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propoxy]benzamide;thiocyanic acid?

The canonical SMILES for N-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propoxy]benzamide;thiocyanic acid is CC(C)C#CCNC(=O)COCCOC(C)COc1cccc(C(=O)NCCOCCOCCOCCCN)c1.N#CS.

What is the InChIKey of N-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propoxy]benzamide;thiocyanic acid?

The InChIKey is JLGOABKGRBOHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O8.CHNS/c1-24(2)7-5-11-31-28(33)23-38-19-20-39-25(3)22-40-27-9-4-8-26(21-27)29(34)32-12-14-36-16-18-37-17-15-35-13-6-10-30;2-1-3/h4,8-9,21,24-25H,6,10-20,22-23,30H2,1-3H3,(H,31,33)(H,32,34);3H.

What are the key properties of N-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propoxy]benzamide;thiocyanic acid?

N-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propoxy]benzamide;thiocyanic acid has a molecular weight of 624.80 g/mol, XLogP of 1.79, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propoxy]benzamide;thiocyanic acid is sourced from PubChem (CID 154642859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).