CID 173275250

C64H109Al2N16O12S4 — CID 173275250

About CID 173275250

CID 173275250 (PubChem CID 173275250) has the molecular formula C64H109Al2N16O12S4 and a molecular weight of 1476.91 g/mol.

Molecular Properties

• Compound Name: CID 173275250
• PubChem CID: 173275250
• Molecular Formula: C64H109Al2N16O12S4
• Molecular Weight: 1476.91 g/mol
• Exact Mass: 1475.69
• IUPAC Name: —
• SMILES: C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.O=S(=O)([O-])C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)O)C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.[Al+3].[Al]
• InChI: InChI=1S/C32H56N8O12S4.C32H56N8.2Al/c41-53(42,43)21-19-20(22(54(44,45)46)24(56(50,51)52)23(21)55(47,48)49)32-39-30-18-12-6-4-10-16(18)28(37-30)35-26-14-8-2-1-7-13(14)25(33-26)34-27-15-9-3-5-11-17(15)29(36-27)38-31(19)40-32;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;/h13-40H,1-12H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);17-40H,1-16H2;;/q;;;+3/p-3
• InChIKey: DXZFCYVQOGEUDA-UHFFFAOYSA-K
• XLogP: -1.11
• TPSA: 418.45 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 4
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1476.91
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 173275250?

The IUPAC name of CID 173275250 (CID 173275250) is not available.

What is the SMILES notation for CID 173275250?

The canonical SMILES for CID 173275250 is C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.O=S(=O)([O-])C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)O)C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.[Al+3].[Al].

What is the InChIKey of CID 173275250?

The InChIKey is DXZFCYVQOGEUDA-UHFFFAOYSA-K. The full InChI is InChI=1S/C32H56N8O12S4.C32H56N8.2Al/c41-53(42,43)21-19-20(22(54(44,45)46)24(56(50,51)52)23(21)55(47,48)49)32-39-30-18-12-6-4-10-16(18)28(37-30)35-26-14-8-2-1-7-13(14)25(33-26)34-27-15-9-3-5-11-17(15)29(36-27)38-31(19)40-32;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;/h13-40H,1-12H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);17-40H,1-16H2;;/q;;;+3/p-3.

What are the key properties of CID 173275250?

CID 173275250 has a molecular weight of 1476.91 g/mol, XLogP of -1.11, 4 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 173275250 is sourced from PubChem (CID 173275250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).