IRDye 800 Maleimide

C52H60N4NaO16S4 — CID 172871688

About IRDye 800 Maleimide

IRDye 800 Maleimide (PubChem CID 172871688) has the molecular formula C52H60N4NaO16S4 and a molecular weight of 1148.32 g/mol.

Molecular Properties

• Compound Name: IRDye 800 Maleimide
• PubChem CID: 172871688
• Molecular Formula: C52H60N4NaO16S4
• Molecular Weight: 1148.32 g/mol
• Exact Mass: 1147.28
• IUPAC Name: —
• SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NCCN2C(=O)C=CC2=O)c2ccc(S(=O)(=O)[O-])cc21.[Na]
• InChI: InChI=1S/C52H60N4O16S4.Na/c1-51(2)41-33-39(75(66,67)68)20-22-43(41)54(29-7-5-6-13-47(57)53-28-31-56-48(58)26-27-49(56)59)45(51)24-14-35-11-10-12-36(50(35)72-37-16-18-38(19-17-37)74(63,64)65)15-25-46-52(3,4)42-34-40(76(69,70)71)21-23-44(42)55(46)30-8-9-32-73(60,61)62;/h14-27,33-34H,5-13,28-32H2,1-4H3,(H4-,53,57,60,61,62,63,64,65,66,67,68,69,70,71)
• InChIKey: IZFSZBQSNPOUAW-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 302.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.32
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 IRDye 800 Maleimide?

The IUPAC name of IRDye 800 Maleimide (CID 172871688) is not available.

What is the SMILES notation for IRDye 800 Maleimide?

The canonical SMILES for IRDye 800 Maleimide is CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NCCN2C(=O)C=CC2=O)c2ccc(S(=O)(=O)[O-])cc21.[Na].

What is the InChIKey of IRDye 800 Maleimide?

The InChIKey is IZFSZBQSNPOUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N4O16S4.Na/c1-51(2)41-33-39(75(66,67)68)20-22-43(41)54(29-7-5-6-13-47(57)53-28-31-56-48(58)26-27-49(56)59)45(51)24-14-35-11-10-12-36(50(35)72-37-16-18-38(19-17-37)74(63,64)65)15-25-46-52(3,4)42-34-40(76(69,70)71)21-23-44(42)55(46)30-8-9-32-73(60,61)62;/h14-27,33-34H,5-13,28-32H2,1-4H3,(H4-,53,57,60,61,62,63,64,65,66,67,68,69,70,71);.

What are the key properties of IRDye 800 Maleimide?

IRDye 800 Maleimide has a molecular weight of 1148.32 g/mol, XLogP of 6.03, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for IRDye 800 Maleimide is sourced from PubChem (CID 172871688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).