CID 58083984

C41H54N2O8PS+ — CID 58083984

About CID 58083984

CID 58083984 (PubChem CID 58083984) has the molecular formula C41H54N2O8PS+ and a molecular weight of 765.93 g/mol.

Molecular Properties

• Compound Name: CID 58083984
• PubChem CID: 58083984
• Molecular Formula: C41H54N2O8PS+
• Molecular Weight: 765.93 g/mol
• Exact Mass: 765.33
• IUPAC Name: —
• SMILES: [CH]CCCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)O)c3ccc(C)cc3C2(C)C)C(C)(C(=C)P(=O)(OCC)OCC)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C41H53N2O8PS/c1-9-12-26-43-36-25-23-32(53(47,48)49)29-34(36)41(8,31(5)52(46,50-10-2)51-11-3)38(43)20-16-13-15-19-37-40(6,7)33-28-30(4)22-24-35(33)42(37)27-18-14-17-21-39(44)45/h1,13,15-16,19-20,22-25,28-29H,5,9-12,14,17-18,21,26-27H2,2-4,6-8H3,(H-,44,45,47,48,49)/p+1
• InChIKey: KJIANJICMDZOGT-UHFFFAOYSA-O
• XLogP: 9.31
• TPSA: 133.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.93
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 58083984?

The IUPAC name of CID 58083984 (CID 58083984) is not available.

What is the SMILES notation for CID 58083984?

The canonical SMILES for CID 58083984 is [CH]CCCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)O)c3ccc(C)cc3C2(C)C)C(C)(C(=C)P(=O)(OCC)OCC)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of CID 58083984?

The InChIKey is KJIANJICMDZOGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H53N2O8PS/c1-9-12-26-43-36-25-23-32(53(47,48)49)29-34(36)41(8,31(5)52(46,50-10-2)51-11-3)38(43)20-16-13-15-19-37-40(6,7)33-28-30(4)22-24-35(33)42(37)27-18-14-17-21-39(44)45/h1,13,15-16,19-20,22-25,28-29H,5,9-12,14,17-18,21,26-27H2,2-4,6-8H3,(H-,44,45,47,48,49)/p+1.

What are the key properties of CID 58083984?

CID 58083984 has a molecular weight of 765.93 g/mol, XLogP of 9.31, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 58083984 is sourced from PubChem (CID 58083984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).