CID 162126045

C34H52BrLiO3S5 — CID 162126045

IUPAC—
SMILESBrc1cccc(SC2CCCCC2)c1.CCC(C)CSc1cccc(SC2CCCCC2)c1.O=S=S(=O)=O.[CH2-]C(C)CC.[Li+]
InChIInChI=1S/C17H26S2.C12H15BrS.C5H11.Li.O3S2/c1-3-14(2)13-18-16-10-7-11-17(12-16)19-15-8-5-4-6-9-15;13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11;1-4-5(2)3;;1-4-5(2)3/h7,10-12,14-15H,3-6,8-9,13H2,1-2H3;4-5,8-9,11H,1-3,6-7H2;5H,2,4H2,1,3H3;;/q;;-1;+1;
InChIKeyRAVCGRFNNJSVJR-UHFFFAOYSA-N
MW755.97 g/mol
LogP8.99
Rot. Bonds9

About CID 162126045

CID 162126045 (PubChem CID 162126045) has the molecular formula C34H52BrLiO3S5 and a molecular weight of 755.97 g/mol.

Molecular Properties

Compound NameCID 162126045
PubChem CID162126045
Molecular FormulaC34H52BrLiO3S5
Molecular Weight755.97 g/mol
Exact Mass754.19
IUPAC Name—
SMILESBrc1cccc(SC2CCCCC2)c1.CCC(C)CSc1cccc(SC2CCCCC2)c1.O=S=S(=O)=O.[CH2-]C(C)CC.[Li+]
InChIInChI=1S/C17H26S2.C12H15BrS.C5H11.Li.O3S2/c1-3-14(2)13-18-16-10-7-11-17(12-16)19-15-8-5-4-6-9-15;13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11;1-4-5(2)3;;1-4-5(2)3/h7,10-12,14-15H,3-6,8-9,13H2,1-2H3;4-5,8-9,11H,1-3,6-7H2;5H,2,4H2,1,3H3;;/q;;-1;+1;
InChIKeyRAVCGRFNNJSVJR-UHFFFAOYSA-N
XLogP8.99
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.97
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162126045?
The IUPAC name of CID 162126045 (CID 162126045) is not available.
What is the SMILES notation for CID 162126045?
The canonical SMILES for CID 162126045 is Brc1cccc(SC2CCCCC2)c1.CCC(C)CSc1cccc(SC2CCCCC2)c1.O=S=S(=O)=O.[CH2-]C(C)CC.[Li+].
What is the InChIKey of CID 162126045?
The InChIKey is RAVCGRFNNJSVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26S2.C12H15BrS.C5H11.Li.O3S2/c1-3-14(2)13-18-16-10-7-11-17(12-16)19-15-8-5-4-6-9-15;13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11;1-4-5(2)3;;1-4-5(2)3/h7,10-12,14-15H,3-6,8-9,13H2,1-2H3;4-5,8-9,11H,1-3,6-7H2;5H,2,4H2,1,3H3;;/q;;-1;+1;.
What are the key properties of CID 162126045?
CID 162126045 has a molecular weight of 755.97 g/mol, XLogP of 8.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162126045 is sourced from PubChem (CID 162126045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).