CID 161271581

C66H82BrF6LiN20O13 — CID 161271581

IUPAC—
SMILESCCOC(=O)C(Br)C(=O)CC.CCOC(=O)c1c(CC)nc2cnccn12.CCc1nc2cnccn2c1C(=O)N1CCC(OCc2ccc(OC(F)(F)F)cc2)CC1.CCc1nc2cnccn2c1C(=O)O.FC(F)(F)Oc1ccc(COC2CCNCC2)cc1.N.N#N.Nc1cnccn1.[Li+].[N-]=[N+]=N.[OH-]
InChIInChI=1S/C22H23F3N4O3.C13H16F3NO2.C11H13N3O2.C9H9N3O2.C7H11BrO3.C4H5N3.Li.HN3.N2.H3N.H2O/c1-2-18-20(29-12-9-26-13-19(29)27-18)21(30)28-10-7-16(8-11-28)31-14-15-3-5-17(6-4-15)32-22(23,24)25;14-13(15,16)19-12-3-1-10(2-4-12)9-18-11-5-7-17-8-6-11;1-3-8-10(11(15)16-4-2)14-6-5-12-7-9(14)13-8;1-2-6-8(9(13)14)12-4-3-10-5-7(12)11-6;1-3-5(9)6(8)7(10)11-4-2;5-4-3-6-1-2-7-4;;1-3-2;1-2;;/h3-6,9,12-13,16H,2,7-8,10-11,14H2,1H3;1-4,11,17H,5-9H2;5-7H,3-4H2,1-2H3;3-5H,2H2,1H3,(H,13,14);6H,3-4H2,1-2H3;1-3H,(H2,5,7);;1H;;1H3;1H2/q;;;;;;+1;;;;/p-1
InChIKeyHRXPNUTYPHOHGQ-UHFFFAOYSA-M
MW1564.34 g/mol
LogP8.57
Rot. Bonds19

About CID 161271581

CID 161271581 (PubChem CID 161271581) has the molecular formula C66H82BrF6LiN20O13 and a molecular weight of 1564.34 g/mol.

Molecular Properties

Compound NameCID 161271581
PubChem CID161271581
Molecular FormulaC66H82BrF6LiN20O13
Molecular Weight1564.34 g/mol
Exact Mass1562.56
IUPAC Name—
SMILESCCOC(=O)C(Br)C(=O)CC.CCOC(=O)c1c(CC)nc2cnccn12.CCc1nc2cnccn2c1C(=O)N1CCC(OCc2ccc(OC(F)(F)F)cc2)CC1.CCc1nc2cnccn2c1C(=O)O.FC(F)(F)Oc1ccc(COC2CCNCC2)cc1.N.N#N.Nc1cnccn1.[Li+].[N-]=[N+]=N.[OH-]
InChIInChI=1S/C22H23F3N4O3.C13H16F3NO2.C11H13N3O2.C9H9N3O2.C7H11BrO3.C4H5N3.Li.HN3.N2.H3N.H2O/c1-2-18-20(29-12-9-26-13-19(29)27-18)21(30)28-10-7-16(8-11-28)31-14-15-3-5-17(6-4-15)32-22(23,24)25;14-13(15,16)19-12-3-1-10(2-4-12)9-18-11-5-7-17-8-6-11;1-3-8-10(11(15)16-4-2)14-6-5-12-7-9(14)13-8;1-2-6-8(9(13)14)12-4-3-10-5-7(12)11-6;1-3-5(9)6(8)7(10)11-4-2;5-4-3-6-1-2-7-4;;1-3-2;1-2;;/h3-6,9,12-13,16H,2,7-8,10-11,14H2,1H3;1-4,11,17H,5-9H2;5-7H,3-4H2,1-2H3;3-5H,2H2,1H3,(H,13,14);6H,3-4H2,1-2H3;1-3H,(H2,5,7);;1H;;1H3;1H2/q;;;;;;+1;;;;/p-1
InChIKeyHRXPNUTYPHOHGQ-UHFFFAOYSA-M
XLogP8.57
TPSA491.43 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds19
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001564.34
LogP ≤ 58.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161271581?
The IUPAC name of CID 161271581 (CID 161271581) is not available.
What is the SMILES notation for CID 161271581?
The canonical SMILES for CID 161271581 is CCOC(=O)C(Br)C(=O)CC.CCOC(=O)c1c(CC)nc2cnccn12.CCc1nc2cnccn2c1C(=O)N1CCC(OCc2ccc(OC(F)(F)F)cc2)CC1.CCc1nc2cnccn2c1C(=O)O.FC(F)(F)Oc1ccc(COC2CCNCC2)cc1.N.N#N.Nc1cnccn1.[Li+].[N-]=[N+]=N.[OH-].
What is the InChIKey of CID 161271581?
The InChIKey is HRXPNUTYPHOHGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23F3N4O3.C13H16F3NO2.C11H13N3O2.C9H9N3O2.C7H11BrO3.C4H5N3.Li.HN3.N2.H3N.H2O/c1-2-18-20(29-12-9-26-13-19(29)27-18)21(30)28-10-7-16(8-11-28)31-14-15-3-5-17(6-4-15)32-22(23,24)25;14-13(15,16)19-12-3-1-10(2-4-12)9-18-11-5-7-17-8-6-11;1-3-8-10(11(15)16-4-2)14-6-5-12-7-9(14)13-8;1-2-6-8(9(13)14)12-4-3-10-5-7(12)11-6;1-3-5(9)6(8)7(10)11-4-2;5-4-3-6-1-2-7-4;;1-3-2;1-2;;/h3-6,9,12-13,16H,2,7-8,10-11,14H2,1H3;1-4,11,17H,5-9H2;5-7H,3-4H2,1-2H3;3-5H,2H2,1H3,(H,13,14);6H,3-4H2,1-2H3;1-3H,(H2,5,7);;1H;;1H3;1H2/q;;;;;;+1;;;;/p-1.
What are the key properties of CID 161271581?
CID 161271581 has a molecular weight of 1564.34 g/mol, XLogP of 8.57, 19 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161271581 is sourced from PubChem (CID 161271581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).