CID 170839014

C39H40F2LiN18NaO18S4 — CID 170839014

About CID 170839014

CID 170839014 (PubChem CID 170839014) has the molecular formula C39H40F2LiN18NaO18S4 and a molecular weight of 1245.05 g/mol.

Molecular Properties

• Compound Name: CID 170839014
• PubChem CID: 170839014
• Molecular Formula: C39H40F2LiN18NaO18S4
• Molecular Weight: 1245.05 g/mol
• Exact Mass: 1244.17
• IUPAC Name: —
• SMILES: CCn1c(O)c(C(N)=O)c(C)c(/N=N/c2cc(Nc3nc(F)nc(NCCCNc4nc(F)nc(Nc5cc(/N=N/c6c(C)c(C(N)=O)c(O)n(CC)c6=O)c(S(=O)(=O)O)cc5S(=O)(=O)O)n4)n3)c(S(=O)(=O)O)cc2S(=O)(=O)O)c1=O.[Li].[Na]
• InChI: InChI=1S/C39H40F2N18O18S4.Li.Na/c1-5-58-30(62)24(28(42)60)14(3)26(32(58)64)56-54-18-10-16(20(78(66,67)68)12-22(18)80(72,73)74)46-38-50-34(40)48-36(52-38)44-8-7-9-45-37-49-35(41)51-39(53-37)47-17-11-19(23(81(75,76)77)13-21(17)79(69,70)71)55-57-27-15(4)25(29(43)61)31(63)59(6-2)33(27)65;;/h10-13,62-63H,5-9H2,1-4H3,(H2,42,60)(H2,43,61)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H2,44,46,48,50,52)(H2,45,47,49,51,53);;/b56-54+,57-55+
• InChIKey: RCLLBGOLNUUVOK-UKOSMXAASA-N
• XLogP: 1.38
• TPSA: 563.02 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.05
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 170839014?

The IUPAC name of CID 170839014 (CID 170839014) is not available.

What is the SMILES notation for CID 170839014?

The canonical SMILES for CID 170839014 is CCn1c(O)c(C(N)=O)c(C)c(/N=N/c2cc(Nc3nc(F)nc(NCCCNc4nc(F)nc(Nc5cc(/N=N/c6c(C)c(C(N)=O)c(O)n(CC)c6=O)c(S(=O)(=O)O)cc5S(=O)(=O)O)n4)n3)c(S(=O)(=O)O)cc2S(=O)(=O)O)c1=O.[Li].[Na].

What is the InChIKey of CID 170839014?

The InChIKey is RCLLBGOLNUUVOK-UKOSMXAASA-N. The full InChI is InChI=1S/C39H40F2N18O18S4.Li.Na/c1-5-58-30(62)24(28(42)60)14(3)26(32(58)64)56-54-18-10-16(20(78(66,67)68)12-22(18)80(72,73)74)46-38-50-34(40)48-36(52-38)44-8-7-9-45-37-49-35(41)51-39(53-37)47-17-11-19(23(81(75,76)77)13-21(17)79(69,70)71)55-57-27-15(4)25(29(43)61)31(63)59(6-2)33(27)65;;/h10-13,62-63H,5-9H2,1-4H3,(H2,42,60)(H2,43,61)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H2,44,46,48,50,52)(H2,45,47,49,51,53);;/b56-54+,57-55+;;.

What are the key properties of CID 170839014?

CID 170839014 has a molecular weight of 1245.05 g/mol, XLogP of 1.38, 22 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170839014 is sourced from PubChem (CID 170839014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).