CID 168986582

C32H39N5O5Si — CID 168986582

About CID 168986582

CID 168986582 (PubChem CID 168986582) has the molecular formula C32H39N5O5Si and a molecular weight of 601.78 g/mol.

Molecular Properties

• Compound Name: CID 168986582
• PubChem CID: 168986582
• Molecular Formula: C32H39N5O5Si
• Molecular Weight: 601.78 g/mol
• Exact Mass: 601.27
• IUPAC Name: —
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CN[C@@H]([Si]CCCCN)C(=O)N(C(C)C)C1
• InChI: InChI=1S/C32H39N5O5Si/c1-4-32(41)23-13-25-27-21(16-37(25)29(38)22(23)17-42-31(32)40)26(20-9-5-6-10-24(20)35-27)19-14-34-28(43-12-8-7-11-33)30(39)36(15-19)18(2)3/h5-6,9-10,13,18-19,28,34,41H,4,7-8,11-12,14-17,33H2,1-3H3/t19?,28-,32-/m0/s1
• InChIKey: YLHGXAUVCFBBGQ-UFZLFMQTSA-N
• XLogP: 2.19
• TPSA: 139.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.78
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 168986582?

The IUPAC name of CID 168986582 (CID 168986582) is not available.

What is the SMILES notation for CID 168986582?

The canonical SMILES for CID 168986582 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CN[C@@H]([Si]CCCCN)C(=O)N(C(C)C)C1.

What is the InChIKey of CID 168986582?

The InChIKey is YLHGXAUVCFBBGQ-UFZLFMQTSA-N. The full InChI is InChI=1S/C32H39N5O5Si/c1-4-32(41)23-13-25-27-21(16-37(25)29(38)22(23)17-42-31(32)40)26(20-9-5-6-10-24(20)35-27)19-14-34-28(43-12-8-7-11-33)30(39)36(15-19)18(2)3/h5-6,9-10,13,18-19,28,34,41H,4,7-8,11-12,14-17,33H2,1-3H3/t19?,28-,32-/m0/s1.

What are the key properties of CID 168986582?

CID 168986582 has a molecular weight of 601.78 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 168986582 is sourced from PubChem (CID 168986582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).