CID 135997969

C51H55N4O6S+ — CID 135997969

About CID 135997969

CID 135997969 (PubChem CID 135997969) has the molecular formula C51H55N4O6S+ and a molecular weight of 852.09 g/mol.

Molecular Properties

• Compound Name: CID 135997969
• PubChem CID: 135997969
• Molecular Formula: C51H55N4O6S+
• Molecular Weight: 852.09 g/mol
• Exact Mass: 851.38
• IUPAC Name: —
• SMILES: [CH]CCN1/C(=C/C=C(/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)c2ccc(C(=O)NCCCCCC(=O)O)cn2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C51H54N4O6S/c1-6-31-54-42-26-21-35-15-9-11-17-39(35)47(42)50(2,3)44(54)28-23-37(41-25-20-38(34-53-41)49(58)52-30-13-7-8-19-46(56)57)24-29-45-51(4,5)48-40-18-12-10-16-36(40)22-27-43(48)55(45)32-14-33-62(59,60)61/h1,9-12,15-18,20-29,34H,6-8,13-14,19,30-33H2,2-5H3,(H2-,52,56,57,58,59,60,61)/p+1
• InChIKey: JKAADEKKTJIOLR-UHFFFAOYSA-O
• XLogP: 9.84
• TPSA: 139.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.09
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 135997969?

The IUPAC name of CID 135997969 (CID 135997969) is not available.

What is the SMILES notation for CID 135997969?

The canonical SMILES for CID 135997969 is [CH]CCN1/C(=C/C=C(/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)c2ccc(C(=O)NCCCCCC(=O)O)cn2)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of CID 135997969?

The InChIKey is JKAADEKKTJIOLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H54N4O6S/c1-6-31-54-42-26-21-35-15-9-11-17-39(35)47(42)50(2,3)44(54)28-23-37(41-25-20-38(34-53-41)49(58)52-30-13-7-8-19-46(56)57)24-29-45-51(4,5)48-40-18-12-10-16-36(40)22-27-43(48)55(45)32-14-33-62(59,60)61/h1,9-12,15-18,20-29,34H,6-8,13-14,19,30-33H2,2-5H3,(H2-,52,56,57,58,59,60,61)/p+1.

What are the key properties of CID 135997969?

CID 135997969 has a molecular weight of 852.09 g/mol, XLogP of 9.84, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 135997969 is sourced from PubChem (CID 135997969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).