CID 165009690

C50H54N4O4S2 — CID 165009690

About CID 165009690

CID 165009690 (PubChem CID 165009690) has the molecular formula C50H54N4O4S2 and a molecular weight of 839.14 g/mol.

Molecular Properties

• Compound Name: CID 165009690
• PubChem CID: 165009690
• Molecular Formula: C50H54N4O4S2
• Molecular Weight: 839.14 g/mol
• Exact Mass: 838.36
• IUPAC Name: —
• SMILES: O=C1C(=Nc2nc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)nc2C42CCCCC2)C(=O)C2CC3CCCCC3CC12
• InChI: InChI=1S/C50H54N4O4S2/c55-39-29-19-25-11-3-4-12-26(25)20-30(29)40(56)37(39)51-47-53-45-43(59-47)33-24-36-34(23-35(33)49(45)15-7-1-8-16-49)44-46(50(36)17-9-2-10-18-50)54-48(60-44)52-38-41(57)31-21-27-13-5-6-14-28(27)22-32(31)42(38)58/h23-32H,1-22H2
• InChIKey: JRBIUKWPAUTQMM-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 118.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.14
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 165009690?

The IUPAC name of CID 165009690 (CID 165009690) is not available.

What is the SMILES notation for CID 165009690?

The canonical SMILES for CID 165009690 is O=C1C(=Nc2nc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)nc2C42CCCCC2)C(=O)C2CC3CCCCC3CC12.

What is the InChIKey of CID 165009690?

The InChIKey is JRBIUKWPAUTQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N4O4S2/c55-39-29-19-25-11-3-4-12-26(25)20-30(29)40(56)37(39)51-47-53-45-43(59-47)33-24-36-34(23-35(33)49(45)15-7-1-8-16-49)44-46(50(36)17-9-2-10-18-50)54-48(60-44)52-38-41(57)31-21-27-13-5-6-14-28(27)22-32(31)42(38)58/h23-32H,1-22H2.

What are the key properties of CID 165009690?

CID 165009690 has a molecular weight of 839.14 g/mol, XLogP of 11.17, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165009690 is sourced from PubChem (CID 165009690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).