CID 159959514

C72H92F4NaO20S4+ — CID 159959514

IUPAC—
SMILESC.C.C.C.C.C.C=COCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.C=COCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.O=C(CF)OC1C2CC3C(=O)OC1C3O2.O=C(CF)OC1C2CC3C(=O)OC1C3O2.O=S(=O)([O-])F.O=S(=O)([O-])F.[Na+]
InChIInChI=1S/2C24H25O2S.2C9H9FO5.6CH4.2FHO3S.Na/c2*1-4-25-15-16-26-24-19(2)17-23(18-20(24)3)27(21-11-7-5-8-12-21)22-13-9-6-10-14-22;2*10-2-5(11)14-7-4-1-3-6(13-4)8(7)15-9(3)12;;;;;;;2*1-5(2,3)4;/h2*4-14,17-18H,1,15-16H2,2-3H3;2*3-4,6-8H,1-2H2;6*1H4;2*(H,2,3,4);/q2*+1;;;;;;;;;;;+1/p-2
InChIKeyKJAUXZYTSSKQPU-UHFFFAOYSA-L
MW1504.76 g/mol
LogP10.69
Rot. Bonds20

About CID 159959514

CID 159959514 (PubChem CID 159959514) has the molecular formula C72H92F4NaO20S4+ and a molecular weight of 1504.76 g/mol.

Molecular Properties

Compound NameCID 159959514
PubChem CID159959514
Molecular FormulaC72H92F4NaO20S4+
Molecular Weight1504.76 g/mol
Exact Mass1503.49
IUPAC Name—
SMILESC.C.C.C.C.C.C=COCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.C=COCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.O=C(CF)OC1C2CC3C(=O)OC1C3O2.O=C(CF)OC1C2CC3C(=O)OC1C3O2.O=S(=O)([O-])F.O=S(=O)([O-])F.[Na+]
InChIInChI=1S/2C24H25O2S.2C9H9FO5.6CH4.2FHO3S.Na/c2*1-4-25-15-16-26-24-19(2)17-23(18-20(24)3)27(21-11-7-5-8-12-21)22-13-9-6-10-14-22;2*10-2-5(11)14-7-4-1-3-6(13-4)8(7)15-9(3)12;;;;;;;2*1-5(2,3)4;/h2*4-14,17-18H,1,15-16H2,2-3H3;2*3-4,6-8H,1-2H2;6*1H4;2*(H,2,3,4);/q2*+1;;;;;;;;;;;+1/p-2
InChIKeyKJAUXZYTSSKQPU-UHFFFAOYSA-L
XLogP10.69
TPSA274.98 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001504.76
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159959514?
The IUPAC name of CID 159959514 (CID 159959514) is not available.
What is the SMILES notation for CID 159959514?
The canonical SMILES for CID 159959514 is C.C.C.C.C.C.C=COCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.C=COCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.O=C(CF)OC1C2CC3C(=O)OC1C3O2.O=C(CF)OC1C2CC3C(=O)OC1C3O2.O=S(=O)([O-])F.O=S(=O)([O-])F.[Na+].
What is the InChIKey of CID 159959514?
The InChIKey is KJAUXZYTSSKQPU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H25O2S.2C9H9FO5.6CH4.2FHO3S.Na/c2*1-4-25-15-16-26-24-19(2)17-23(18-20(24)3)27(21-11-7-5-8-12-21)22-13-9-6-10-14-22;2*10-2-5(11)14-7-4-1-3-6(13-4)8(7)15-9(3)12;;;;;;;2*1-5(2,3)4;/h2*4-14,17-18H,1,15-16H2,2-3H3;2*3-4,6-8H,1-2H2;6*1H4;2*(H,2,3,4);/q2*+1;;;;;;;;;;;+1/p-2.
What are the key properties of CID 159959514?
CID 159959514 has a molecular weight of 1504.76 g/mol, XLogP of 10.69, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159959514 is sourced from PubChem (CID 159959514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).