CID 177177475

C49H91FmN11O22SSe- — CID 177177475

About CID 177177475

CID 177177475 (PubChem CID 177177475) has the molecular formula C49H91FmN11O22SSe- and a molecular weight of 1554.35 g/mol.

Molecular Properties

• Compound Name: CID 177177475
• PubChem CID: 177177475
• Molecular Formula: C49H91FmN11O22SSe-
• Molecular Weight: 1554.35 g/mol
• Exact Mass: 1554.62
• IUPAC Name: —
• SMILES: CN(CC(=O)NCCOCCOCCOC(=O)NCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO)C(=O)CN(C)C(=O)CN(C)C(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN[C-]=O.S[Se].[Fm]
• InChI: InChI=1S/C49H90N11O22.Fm.HSSe/c1-49(2,3)82-48(78)52-13-9-10-33(54-39(69)28-56(5)41(71)29-57(6)40(70)24-50-32-63)46(76)59(8)31-43(73)58(7)30-42(72)55(4)27-38(68)51-15-19-79-20-21-80-22-23-81-47(77)53-14-16-60(25-36(66)44(74)34(64)11-17-61)26-37(67)45(75)35(65)12-18-62;;1-2/h33-37,44-45,61-62,64-67,74-75H,9-31H2,1-8H3,(H,50,63)(H,51,68)(H,52,78)(H,53,77)(H,54,69);;1H/q-1
• InChIKey: YYJADDRLPSYMDK-UHFFFAOYSA-N
• XLogP: -8.17
• TPSA: 449.05 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 43
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1554.35
LogP ≤ 5	-8.17
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 177177475?

The IUPAC name of CID 177177475 (CID 177177475) is not available.

What is the SMILES notation for CID 177177475?

The canonical SMILES for CID 177177475 is CN(CC(=O)NCCOCCOCCOC(=O)NCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO)C(=O)CN(C)C(=O)CN(C)C(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN[C-]=O.S[Se].[Fm].

What is the InChIKey of CID 177177475?

The InChIKey is YYJADDRLPSYMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H90N11O22.Fm.HSSe/c1-49(2,3)82-48(78)52-13-9-10-33(54-39(69)28-56(5)41(71)29-57(6)40(70)24-50-32-63)46(76)59(8)31-43(73)58(7)30-42(72)55(4)27-38(68)51-15-19-79-20-21-80-22-23-81-47(77)53-14-16-60(25-36(66)44(74)34(64)11-17-61)26-37(67)45(75)35(65)12-18-62;;1-2/h33-37,44-45,61-62,64-67,74-75H,9-31H2,1-8H3,(H,50,63)(H,51,68)(H,52,78)(H,53,77)(H,54,69);;1H/q-1;;.

What are the key properties of CID 177177475?

CID 177177475 has a molecular weight of 1554.35 g/mol, XLogP of -8.17, 43 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177177475 is sourced from PubChem (CID 177177475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).