(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-en-1-amine;1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea

C64H101N3O3Si2 — CID 159372915

About (Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-en-1-amine;1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea

(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-en-1-amine;1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea (PubChem CID 159372915) has the molecular formula C64H101N3O3Si2 and a molecular weight of 1016.70 g/mol. Its IUPAC name is (Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-en-1-amine;1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea.

Molecular Properties

• Compound Name: (Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-en-1-amine;1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea
• PubChem CID: 159372915
• Molecular Formula: C64H101N3O3Si2
• Molecular Weight: 1016.70 g/mol
• Exact Mass: 1015.74
• IUPAC Name: (Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-en-1-amine;1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea
• SMILES: CC(C)(C)[Si](OCCCCCCC/C=C\CCCCN)(c1ccccc1)c1ccccc1.CCCCCNC(=O)NCCCC/C=C\CCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C35H56N2O2Si.C29H45NOSi/c1-5-6-22-29-36-34(38)37-30-23-14-12-10-8-7-9-11-13-15-24-31-39-40(35(2,3)4,32-25-18-16-19-26-32)33-27-20-17-21-28-33;1-29(2,3)32(27-21-15-13-16-22-27,28-23-17-14-18-24-28)31-26-20-12-10-8-6-4-5-7-9-11-19-25-30/h8,10,16-21,25-28H,5-7,9,11-15,22-24,29-31H2,1-4H3,(H2,36,37,38);5,7,13-18,21-24H,4,6,8-12,19-20,25-26,30H2,1-3H3/b10-8-;7-5-
• InChIKey: LJYQFHGKSLTUFX-PHOPSGCESA-N
• XLogP: 14.71
• TPSA: 85.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 35
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.70
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-en-1-amine;1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea?

The IUPAC name of (Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-en-1-amine;1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea (CID 159372915) is (Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-en-1-amine;1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea.

What is the SMILES notation for (Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-en-1-amine;1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea?

The canonical SMILES for (Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-en-1-amine;1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea is CC(C)(C)[Si](OCCCCCCC/C=C\CCCCN)(c1ccccc1)c1ccccc1.CCCCCNC(=O)NCCCC/C=C\CCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-en-1-amine;1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea?

The InChIKey is LJYQFHGKSLTUFX-PHOPSGCESA-N. The full InChI is InChI=1S/C35H56N2O2Si.C29H45NOSi/c1-5-6-22-29-36-34(38)37-30-23-14-12-10-8-7-9-11-13-15-24-31-39-40(35(2,3)4,32-25-18-16-19-26-32)33-27-20-17-21-28-33;1-29(2,3)32(27-21-15-13-16-22-27,28-23-17-14-18-24-28)31-26-20-12-10-8-6-4-5-7-9-11-19-25-30/h8,10,16-21,25-28H,5-7,9,11-15,22-24,29-31H2,1-4H3,(H2,36,37,38);5,7,13-18,21-24H,4,6,8-12,19-20,25-26,30H2,1-3H3/b10-8-;7-5-.

What are the key properties of (Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-en-1-amine;1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea?

(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-en-1-amine;1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea has a molecular weight of 1016.70 g/mol, XLogP of 14.71, 35 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-en-1-amine;1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea is sourced from PubChem (CID 159372915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).