CID 164974901

C76H97BBrF3N14NaO12S — CID 164974901

IUPAC—
SMILESCC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cnc3c(c2)CCC(=O)N3)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cnc3c(c2)CCC(=O)N3)=NC1.CC1CCC(c2cnc3c(c2)CCC(=O)N3)NC1.Cc1cnc2c(c1)CCC(=O)N2.O=C1CCc2cc(Br)cnc2N1.[B].[H-].[Na+]
InChIInChI=1S/C19H25N3O3.C14H19N3O.C14H17N3O.C12H18F3NO5S.C9H10N2O.C8H7BrN2O.B.Na.H/c1-12-5-7-15(22(11-12)18(24)25-19(2,3)4)14-9-13-6-8-16(23)21-17(13)20-10-14;2*1-9-2-4-12(15-7-9)11-6-10-3-5-13(18)17-14(10)16-8-11;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-6-4-7-2-3-8(12)11-9(7)10-5-6;9-6-3-5-1-2-7(12)11-8(5)10-4-6;;;/h7,9-10,12H,5-6,8,11H2,1-4H3,(H,20,21,23);6,8-9,12,15H,2-5,7H2,1H3,(H,16,17,18);6,8-9H,2-5,7H2,1H3,(H,16,17,18);6,8H,5,7H2,1-4H3;4-5H,2-3H2,1H3,(H,10,11,12);3-4H,1-2H2,(H,10,11,12);;;/q;;;;;;;+1;-1
InChIKeyYQQPJJMVKGEZNG-UHFFFAOYSA-N
MW1601.46 g/mol
LogP10.51
Rot. Bonds5

About CID 164974901

CID 164974901 (PubChem CID 164974901) has the molecular formula C76H97BBrF3N14NaO12S and a molecular weight of 1601.46 g/mol.

Molecular Properties

Compound NameCID 164974901
PubChem CID164974901
Molecular FormulaC76H97BBrF3N14NaO12S
Molecular Weight1601.46 g/mol
Exact Mass1599.63
IUPAC Name—
SMILESCC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cnc3c(c2)CCC(=O)N3)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cnc3c(c2)CCC(=O)N3)=NC1.CC1CCC(c2cnc3c(c2)CCC(=O)N3)NC1.Cc1cnc2c(c1)CCC(=O)N2.O=C1CCc2cc(Br)cnc2N1.[B].[H-].[Na+]
InChIInChI=1S/C19H25N3O3.C14H19N3O.C14H17N3O.C12H18F3NO5S.C9H10N2O.C8H7BrN2O.B.Na.H/c1-12-5-7-15(22(11-12)18(24)25-19(2,3)4)14-9-13-6-8-16(23)21-17(13)20-10-14;2*1-9-2-4-12(15-7-9)11-6-10-3-5-13(18)17-14(10)16-8-11;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-6-4-7-2-3-8(12)11-9(7)10-5-6;9-6-3-5-1-2-7(12)11-8(5)10-4-6;;;/h7,9-10,12H,5-6,8,11H2,1-4H3,(H,20,21,23);6,8-9,12,15H,2-5,7H2,1H3,(H,16,17,18);6,8-9H,2-5,7H2,1H3,(H,16,17,18);6,8H,5,7H2,1-4H3;4-5H,2-3H2,1H3,(H,10,11,12);3-4H,1-2H2,(H,10,11,12);;;/q;;;;;;;+1;-1
InChIKeyYQQPJJMVKGEZNG-UHFFFAOYSA-N
XLogP10.51
TPSA336.79 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds5
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001601.46
LogP ≤ 510.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze CID 164974901 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 164974901?
The IUPAC name of CID 164974901 (CID 164974901) is not available.
What is the SMILES notation for CID 164974901?
The canonical SMILES for CID 164974901 is CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cnc3c(c2)CCC(=O)N3)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cnc3c(c2)CCC(=O)N3)=NC1.CC1CCC(c2cnc3c(c2)CCC(=O)N3)NC1.Cc1cnc2c(c1)CCC(=O)N2.O=C1CCc2cc(Br)cnc2N1.[B].[H-].[Na+].
What is the InChIKey of CID 164974901?
The InChIKey is YQQPJJMVKGEZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.C14H19N3O.C14H17N3O.C12H18F3NO5S.C9H10N2O.C8H7BrN2O.B.Na.H/c1-12-5-7-15(22(11-12)18(24)25-19(2,3)4)14-9-13-6-8-16(23)21-17(13)20-10-14;2*1-9-2-4-12(15-7-9)11-6-10-3-5-13(18)17-14(10)16-8-11;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-6-4-7-2-3-8(12)11-9(7)10-5-6;9-6-3-5-1-2-7(12)11-8(5)10-4-6;;;/h7,9-10,12H,5-6,8,11H2,1-4H3,(H,20,21,23);6,8-9,12,15H,2-5,7H2,1H3,(H,16,17,18);6,8-9H,2-5,7H2,1H3,(H,16,17,18);6,8H,5,7H2,1-4H3;4-5H,2-3H2,1H3,(H,10,11,12);3-4H,1-2H2,(H,10,11,12);;;/q;;;;;;;+1;-1.
What are the key properties of CID 164974901?
CID 164974901 has a molecular weight of 1601.46 g/mol, XLogP of 10.51, 5 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164974901 is sourced from PubChem (CID 164974901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).