CID 158561634

C178H294FHgNNaO12S3Si — CID 158561634

IUPAC—

SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(CCCCCCCCCCC(=O)O)S(=O)(=O)c1ccccc1.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(CCCCCCCCCCCO)S(=O)(=O)c1ccccc1.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(CCCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)O.CCCC[N+](CCCC)(CCCC)CCCC.[F-].[Hg].[Na]

InChIInChI=1S/C54H80O3SSi.C38H60O4S.C38H62O3S.C32H56O2.C16H36N.FH.Hg.Na/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-32-41-50(58(55,56)51-43-34-29-35-44-51)42-33-27-24-21-19-22-25-28-40-49-57-59(54(2,3)4,52-45-36-30-37-46-52)53-47-38-31-39-48-53;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-31-36(43(41,42)37-33-28-25-29-34-37)32-27-23-20-17-18-21-24-30-35-38(39)40;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-27-32-37(42(40,41)38-34-29-26-30-35-38)33-28-24-21-18-16-19-22-25-31-36-39;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;/h9-10,12-13,15-16,18,20,29-31,34-39,43-48,50H,5-8,11,14,17,19,21-28,32-33,40-42,49H2,1-4H3;6-7,9-10,12-13,15-16,25,28-29,33-34,36H,2-5,8,11,14,17-24,26-27,30-32,35H2,1H3,(H,39,40);6-7,9-10,12-13,15,17,26,29-30,34-35,37,39H,2-5,8,11,14,16,18-25,27-28,31-33,36H2,1H3;6-7,9-10,12-13,15-16H,2-5,8,11,14,17-31H2,1H3,(H,33,34);5-16H2,1-4H3;1H;;/q;;;;+1;;;/p-1/b10-9-,13-12-,16-15-,20-18-;7-6-,10-9-,13-12-,16-15-;7-6-,10-9-,13-12-,17-15-;7-6-,10-9-,13-12-,16-15-;;;;

InChIKeyHQYONZLDHSPPMG-JVDIFXPHSA-M

MW3007.17 g/mol

LogP49.97

Rot. Bonds126

About CID 158561634

CID 158561634 (PubChem CID 158561634) has the molecular formula C178H294FHgNNaO12S3Si and a molecular weight of 3007.17 g/mol.

Molecular Properties

Compound Name	CID 158561634
PubChem CID	158561634
Molecular Formula	C178H294FHgNNaO12S3Si
Molecular Weight	3007.17 g/mol
Exact Mass	3006.09
IUPAC Name	—
SMILES	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(CCCCCCCCCCC(=O)O)S(=O)(=O)c1ccccc1.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(CCCCCCCCCCCO)S(=O)(=O)c1ccccc1.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(CCCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)O.CCCC[N+](CCCC)(CCCC)CCCC.[F-].[Hg].[Na]
InChI	InChI=1S/C54H80O3SSi.C38H60O4S.C38H62O3S.C32H56O2.C16H36N.FH.Hg.Na/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-32-41-50(58(55,56)51-43-34-29-35-44-51)42-33-27-24-21-19-22-25-28-40-49-57-59(54(2,3)4,52-45-36-30-37-46-52)53-47-38-31-39-48-53;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-31-36(43(41,42)37-33-28-25-29-34-37)32-27-23-20-17-18-21-24-30-35-38(39)40;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-27-32-37(42(40,41)38-34-29-26-30-35-38)33-28-24-21-18-16-19-22-25-31-36-39;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;/h9-10,12-13,15-16,18,20,29-31,34-39,43-48,50H,5-8,11,14,17,19,21-28,32-33,40-42,49H2,1-4H3;6-7,9-10,12-13,15-16,25,28-29,33-34,36H,2-5,8,11,14,17-24,26-27,30-32,35H2,1H3,(H,39,40);6-7,9-10,12-13,15,17,26,29-30,34-35,37,39H,2-5,8,11,14,16,18-25,27-28,31-33,36H2,1H3;6-7,9-10,12-13,15-16H,2-5,8,11,14,17-31H2,1H3,(H,33,34);5-16H2,1-4H3;1H;;/q;;;;+1;;;/p-1/b10-9-,13-12-,16-15-,20-18-;7-6-,10-9-,13-12-,16-15-;7-6-,10-9-,13-12-,17-15-;7-6-,10-9-,13-12-,16-15-;;;;
InChIKey	HQYONZLDHSPPMG-JVDIFXPHSA-M
XLogP	49.97
TPSA	206.48 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	126
Heavy Atoms	198
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3007.17
LogP ≤ 5	49.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158561634?

The IUPAC name of CID 158561634 (CID 158561634) is not available.

What is the SMILES notation for CID 158561634?

The canonical SMILES for CID 158561634 is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(CCCCCCCCCCC(=O)O)S(=O)(=O)c1ccccc1.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(CCCCCCCCCCCO)S(=O)(=O)c1ccccc1.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(CCCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)O.CCCC[N+](CCCC)(CCCC)CCCC.[F-].[Hg].[Na].

What is the InChIKey of CID 158561634?

The InChIKey is HQYONZLDHSPPMG-JVDIFXPHSA-M. The full InChI is InChI=1S/C54H80O3SSi.C38H60O4S.C38H62O3S.C32H56O2.C16H36N.FH.Hg.Na/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-32-41-50(58(55,56)51-43-34-29-35-44-51)42-33-27-24-21-19-22-25-28-40-49-57-59(54(2,3)4,52-45-36-30-37-46-52)53-47-38-31-39-48-53;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-31-36(43(41,42)37-33-28-25-29-34-37)32-27-23-20-17-18-21-24-30-35-38(39)40;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-27-32-37(42(40,41)38-34-29-26-30-35-38)33-28-24-21-18-16-19-22-25-31-36-39;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;/h9-10,12-13,15-16,18,20,29-31,34-39,43-48,50H,5-8,11,14,17,19,21-28,32-33,40-42,49H2,1-4H3;6-7,9-10,12-13,15-16,25,28-29,33-34,36H,2-5,8,11,14,17-24,26-27,30-32,35H2,1H3,(H,39,40);6-7,9-10,12-13,15,17,26,29-30,34-35,37,39H,2-5,8,11,14,16,18-25,27-28,31-33,36H2,1H3;6-7,9-10,12-13,15-16H,2-5,8,11,14,17-31H2,1H3,(H,33,34);5-16H2,1-4H3;1H;;/q;;;;+1;;;/p-1/b10-9-,13-12-,16-15-,20-18-;7-6-,10-9-,13-12-,16-15-;7-6-,10-9-,13-12-,17-15-;7-6-,10-9-,13-12-,16-15-;;;;.

What are the key properties of CID 158561634?

CID 158561634 has a molecular weight of 3007.17 g/mol, XLogP of 49.97, 126 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158561634 is sourced from PubChem (CID 158561634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).