CID 176577846

C49H61ClN13O5S2Si — CID 176577846

About CID 176577846

CID 176577846 (PubChem CID 176577846) has the molecular formula C49H61ClN13O5S2Si and a molecular weight of 1039.79 g/mol.

Molecular Properties

• Compound Name: CID 176577846
• PubChem CID: 176577846
• Molecular Formula: C49H61ClN13O5S2Si
• Molecular Weight: 1039.79 g/mol
• Exact Mass: 1038.38
• IUPAC Name: —
• SMILES: Cc1cc(-n2ccnc2)ccc1CSc1nnc(C(=O)N(C)CCOCCOCCC(=O)N2CCN(CC[C@@H](c3ccc(Cl)cc3)C(C)N([Si])C(=O)C3(N)CCN(c4ncnc5[nH]ccc45)CC3)CC2)s1
• InChI: InChI=1S/C49H61ClN13O5S2Si/c1-34-30-39(62-20-16-52-33-62)9-6-37(34)31-69-48-57-56-45(70-48)46(65)58(3)25-27-68-29-28-67-26-12-42(64)60-23-21-59(22-24-60)17-11-40(36-4-7-38(50)8-5-36)35(2)63(71)47(66)49(51)13-18-61(19-14-49)44-41-10-15-53-43(41)54-32-55-44/h4-10,15-16,20,30,32-33,35,40H,11-14,17-19,21-29,31,51H2,1-3H3,(H,53,54,55)/t35?,40-/m1/s1
• InChIKey: TVQAYNZYUOGYLW-FQRIYGLTSA-N
• XLogP: 5.36
• TPSA: 197.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.79
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 176577846?

The IUPAC name of CID 176577846 (CID 176577846) is not available.

What is the SMILES notation for CID 176577846?

The canonical SMILES for CID 176577846 is Cc1cc(-n2ccnc2)ccc1CSc1nnc(C(=O)N(C)CCOCCOCCC(=O)N2CCN(CC[C@@H](c3ccc(Cl)cc3)C(C)N([Si])C(=O)C3(N)CCN(c4ncnc5[nH]ccc45)CC3)CC2)s1.

What is the InChIKey of CID 176577846?

The InChIKey is TVQAYNZYUOGYLW-FQRIYGLTSA-N. The full InChI is InChI=1S/C49H61ClN13O5S2Si/c1-34-30-39(62-20-16-52-33-62)9-6-37(34)31-69-48-57-56-45(70-48)46(65)58(3)25-27-68-29-28-67-26-12-42(64)60-23-21-59(22-24-60)17-11-40(36-4-7-38(50)8-5-36)35(2)63(71)47(66)49(51)13-18-61(19-14-49)44-41-10-15-53-43(41)54-32-55-44/h4-10,15-16,20,30,32-33,35,40H,11-14,17-19,21-29,31,51H2,1-3H3,(H,53,54,55)/t35?,40-/m1/s1.

What are the key properties of CID 176577846?

CID 176577846 has a molecular weight of 1039.79 g/mol, XLogP of 5.36, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 176577846 is sourced from PubChem (CID 176577846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).