CID 22835422

C124H128N8O12Zn2 — CID 22835422

About CID 22835422

CID 22835422 (PubChem CID 22835422) has the molecular formula C124H128N8O12Zn2 and a molecular weight of 2053.21 g/mol.

Molecular Properties

• Compound Name: CID 22835422
• PubChem CID: 22835422
• Molecular Formula: C124H128N8O12Zn2
• Molecular Weight: 2053.21 g/mol
• Exact Mass: 2048.82
• IUPAC Name: —
• SMILES: CCC1=C(C)c2nc1cc1[n-]c(c(C)c1CC)c1c3nc(cc4[n-]c(c(C)c4CC)c2-c2ccccc2OCCOCCOc2cccc4c(cccc24)OCCOCCOc2ccccc2-c2c4nc(cc5[n-]c(c(C)c5CC)c(c5nc(cc6[n-]c2c(C)c6CC)C(CC)=C5C)-c2ccccc2OCCOCCOc2cccc5c(cccc25)OCCOCCOc2ccccc2-1)C(CC)=C4C)C(CC)=C3C.[Zn+2].[Zn+2]
• InChI: InChI=1S/C124H128N8O12.2Zn/c1-17-81-73(9)117-113-93-37-25-29-45-109(93)141-65-57-133-53-61-137-105-49-33-42-90-89(105)41-34-50-106(90)139-63-55-135-59-67-143-111-47-31-27-39-95(111)115-121-77(13)85(21-5)101(129-121)71-103-87(23-7)79(15)123(131-103)116(124-80(16)88(24-8)104(132-124)72-102-86(22-6)78(14)122(115)130-102)96-40-28-32-48-112(96)144-68-60-136-56-64-140-108-52-36-43-91-92(108)44-35-51-107(91)138-62-54-134-58-66-142-110-46-30-26-38-94(110)114(119-74(10)82(18-2)98(126-119)69-97(81)125-117)120-76(12)84(20-4)100(128-120)70-99-83(19-3)75(11)118(113)127-99;;/h25-52,69-72H,17-24,53-68H2,1-16H3;;/q-4;2*+2/b97-69-,98-69-,99-70-,100-70-,101-71-,102-72?,103-71-,104-72?,117-113-,118-113+,119-114-,120-114+,121-115+,122-115-,123-116+,124-116-
• InChIKey: JXSVKTYCCYYPAT-GQWNUWHQSA-N
• XLogP: 27.49
• TPSA: 218.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2053.21
LogP ≤ 5	27.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 22835422?

The IUPAC name of CID 22835422 (CID 22835422) is not available.

What is the SMILES notation for CID 22835422?

The canonical SMILES for CID 22835422 is CCC1=C(C)c2nc1cc1[n-]c(c(C)c1CC)c1c3nc(cc4[n-]c(c(C)c4CC)c2-c2ccccc2OCCOCCOc2cccc4c(cccc24)OCCOCCOc2ccccc2-c2c4nc(cc5[n-]c(c(C)c5CC)c(c5nc(cc6[n-]c2c(C)c6CC)C(CC)=C5C)-c2ccccc2OCCOCCOc2cccc5c(cccc25)OCCOCCOc2ccccc2-1)C(CC)=C4C)C(CC)=C3C.[Zn+2].[Zn+2].

What is the InChIKey of CID 22835422?

The InChIKey is JXSVKTYCCYYPAT-GQWNUWHQSA-N. The full InChI is InChI=1S/C124H128N8O12.2Zn/c1-17-81-73(9)117-113-93-37-25-29-45-109(93)141-65-57-133-53-61-137-105-49-33-42-90-89(105)41-34-50-106(90)139-63-55-135-59-67-143-111-47-31-27-39-95(111)115-121-77(13)85(21-5)101(129-121)71-103-87(23-7)79(15)123(131-103)116(124-80(16)88(24-8)104(132-124)72-102-86(22-6)78(14)122(115)130-102)96-40-28-32-48-112(96)144-68-60-136-56-64-140-108-52-36-43-91-92(108)44-35-51-107(91)138-62-54-134-58-66-142-110-46-30-26-38-94(110)114(119-74(10)82(18-2)98(126-119)69-97(81)125-117)120-76(12)84(20-4)100(128-120)70-99-83(19-3)75(11)118(113)127-99;;/h25-52,69-72H,17-24,53-68H2,1-16H3;;/q-4;2*+2/b97-69-,98-69-,99-70-,100-70-,101-71-,102-72?,103-71-,104-72?,117-113-,118-113+,119-114-,120-114+,121-115+,122-115-,123-116+,124-116-;;.

What are the key properties of CID 22835422?

CID 22835422 has a molecular weight of 2053.21 g/mol, XLogP of 27.49, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 22835422 is sourced from PubChem (CID 22835422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).