CID 170839795

C40H46N14Na2O14S4 — CID 170839795

About CID 170839795

CID 170839795 (PubChem CID 170839795) has the molecular formula C40H46N14Na2O14S4 and a molecular weight of 1121.14 g/mol.

Molecular Properties

• Compound Name: CID 170839795
• PubChem CID: 170839795
• Molecular Formula: C40H46N14Na2O14S4
• Molecular Weight: 1121.14 g/mol
• Exact Mass: 1120.20
• IUPAC Name: —
• SMILES: NS(=O)(=O)c1ccc(Nc2nc(N(CCO)CCO)[nH]/c(=N/c3ccc(C=Cc4ccc(/N=c5\nc(Nc6ccc(S(N)(=O)=O)cc6)nc(N(CCO)CCO)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)cc1.[Na].[Na]
• InChI: InChI=1S/C40H46N14O14S4.2Na/c41-69(59,60)31-11-7-27(8-12-31)43-35-47-37(51-39(49-35)53(15-19-55)16-20-56)45-29-5-3-25(33(23-29)71(63,64)65)1-2-26-4-6-30(24-34(26)72(66,67)68)46-38-48-36(50-40(52-38)54(17-21-57)18-22-58)44-28-9-13-32(14-10-28)70(42,61)62;;/h1-14,23-24,55-58H,15-22H2,(H2,41,59,60)(H2,42,61,62)(H,63,64,65)(H,66,67,68)(H2,43,45,47,49,51)(H2,44,46,48,50,52)
• InChIKey: FQVJUICFANHDLG-UHFFFAOYSA-N
• XLogP: -1.35
• TPSA: 448.38 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.14
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 170839795?

The IUPAC name of CID 170839795 (CID 170839795) is not available.

What is the SMILES notation for CID 170839795?

The canonical SMILES for CID 170839795 is NS(=O)(=O)c1ccc(Nc2nc(N(CCO)CCO)[nH]/c(=N/c3ccc(C=Cc4ccc(/N=c5\nc(Nc6ccc(S(N)(=O)=O)cc6)nc(N(CCO)CCO)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)cc1.[Na].[Na].

What is the InChIKey of CID 170839795?

The InChIKey is FQVJUICFANHDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N14O14S4.2Na/c41-69(59,60)31-11-7-27(8-12-31)43-35-47-37(51-39(49-35)53(15-19-55)16-20-56)45-29-5-3-25(33(23-29)71(63,64)65)1-2-26-4-6-30(24-34(26)72(66,67)68)46-38-48-36(50-40(52-38)54(17-21-57)18-22-58)44-28-9-13-32(14-10-28)70(42,61)62;;/h1-14,23-24,55-58H,15-22H2,(H2,41,59,60)(H2,42,61,62)(H,63,64,65)(H,66,67,68)(H2,43,45,47,49,51)(H2,44,46,48,50,52);;.

What are the key properties of CID 170839795?

CID 170839795 has a molecular weight of 1121.14 g/mol, XLogP of -1.35, 22 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170839795 is sourced from PubChem (CID 170839795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).