CID 58331087

C48H59N4O12S4+ — CID 58331087

About CID 58331087

CID 58331087 (PubChem CID 58331087) has the molecular formula C48H59N4O12S4+ and a molecular weight of 1012.28 g/mol.

Molecular Properties

• Compound Name: CID 58331087
• PubChem CID: 58331087
• Molecular Formula: C48H59N4O12S4+
• Molecular Weight: 1012.28 g/mol
• Exact Mass: 1011.30
• IUPAC Name: —
• SMILES: [CH]CC[N+]1=C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)N(C)CCCC(=O)NCCCC)cccc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C48H58N4O12S4/c1-8-10-26-49-44(53)21-15-28-50(7)66(57,58)40-18-14-17-36-34(40)22-24-38-45(36)47(3,4)43(52(38)29-16-30-65(54,55)56)20-13-11-12-19-42-48(5,6)46-37-31-33(67(59,60)61)32-41(68(62,63)64)35(37)23-25-39(46)51(42)27-9-2/h2,11-14,17-20,22-25,31-32H,8-10,15-16,21,26-30H2,1,3-7H3,(H3-,49,53,54,55,56,59,60,61,62,63,64)/p+1
• InChIKey: BCCMGYKWTDRXAF-UHFFFAOYSA-O
• XLogP: 7.35
• TPSA: 235.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.28
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 58331087?

The IUPAC name of CID 58331087 (CID 58331087) is not available.

What is the SMILES notation for CID 58331087?

The canonical SMILES for CID 58331087 is [CH]CC[N+]1=C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)N(C)CCCC(=O)NCCCC)cccc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of CID 58331087?

The InChIKey is BCCMGYKWTDRXAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H58N4O12S4/c1-8-10-26-49-44(53)21-15-28-50(7)66(57,58)40-18-14-17-36-34(40)22-24-38-45(36)47(3,4)43(52(38)29-16-30-65(54,55)56)20-13-11-12-19-42-48(5,6)46-37-31-33(67(59,60)61)32-41(68(62,63)64)35(37)23-25-39(46)51(42)27-9-2/h2,11-14,17-20,22-25,31-32H,8-10,15-16,21,26-30H2,1,3-7H3,(H3-,49,53,54,55,56,59,60,61,62,63,64)/p+1.

What are the key properties of CID 58331087?

CID 58331087 has a molecular weight of 1012.28 g/mol, XLogP of 7.35, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 58331087 is sourced from PubChem (CID 58331087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).