CID 160915918

C64H94Br5Cl2F2N12O15S16+ — CID 160915918

IUPAC—
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.COCc1ccc(Br)[n+](O)c1.COCc1ccc(Br)nc1.COCc1ccc(Br)nc1N.COCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.COCc1ccc(Br)nc1NC(C)(C)C.CS(=O)(=O)Cl.Cl.Cn1ccnc1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C17H23BrFN3O4.C11H17BrN2O.C10H16FNO4.C7H9BrN2O.C7H9BrNO2.C7H8BrNO.C4H6N2.CH3ClO2S.ClH.S5.S4.S3.S2.H2S/c1-17(2,3)26-16(24)22-8-11(19)7-12(22)15(23)21-14-10(9-25-4)5-6-13(18)20-14;1-11(2,3)14-10-8(7-15-4)5-6-9(12)13-10;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-11-4-5-2-3-6(8)10-7(5)9;1-11-5-6-2-3-7(8)9(10)4-6;1-10-5-6-2-3-7(8)9-4-6;1-6-3-2-5-4-6;1-5(2,3)4;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h5-6,11-12H,7-9H2,1-4H3,(H,20,21,23);5-6H,7H2,1-4H3,(H,13,14);6-7H,4-5H2,1-3H3,(H,13,14);2-3H,4H2,1H3,(H2,9,10);2-4,10H,5H2,1H3;2-4H,5H2,1H3;2-4H,1H3;1H3;1H;;;;;1H2/q;;;;+1;;;;;;;;;/t11-,12+;;6-,7+;;;;;;;;;;;/m1.1.........../s1
InChIKeyHTWNSEJKZIURKY-RIVIJKKRSA-N
MW2293.02 g/mol
LogP13.69
Rot. Bonds14

About CID 160915918

CID 160915918 (PubChem CID 160915918) has the molecular formula C64H94Br5Cl2F2N12O15S16+ and a molecular weight of 2293.02 g/mol.

Molecular Properties

Compound NameCID 160915918
PubChem CID160915918
Molecular FormulaC64H94Br5Cl2F2N12O15S16+
Molecular Weight2293.02 g/mol
Exact Mass2284.77
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.COCc1ccc(Br)[n+](O)c1.COCc1ccc(Br)nc1.COCc1ccc(Br)nc1N.COCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.COCc1ccc(Br)nc1NC(C)(C)C.CS(=O)(=O)Cl.Cl.Cn1ccnc1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C17H23BrFN3O4.C11H17BrN2O.C10H16FNO4.C7H9BrN2O.C7H9BrNO2.C7H8BrNO.C4H6N2.CH3ClO2S.ClH.S5.S4.S3.S2.H2S/c1-17(2,3)26-16(24)22-8-11(19)7-12(22)15(23)21-14-10(9-25-4)5-6-13(18)20-14;1-11(2,3)14-10-8(7-15-4)5-6-9(12)13-10;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-11-4-5-2-3-6(8)10-7(5)9;1-11-5-6-2-3-7(8)9(10)4-6;1-10-5-6-2-3-7(8)9-4-6;1-6-3-2-5-4-6;1-5(2,3)4;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h5-6,11-12H,7-9H2,1-4H3,(H,20,21,23);5-6H,7H2,1-4H3,(H,13,14);6-7H,4-5H2,1-3H3,(H,13,14);2-3H,4H2,1H3,(H2,9,10);2-4,10H,5H2,1H3;2-4H,5H2,1H3;2-4H,1H3;1H3;1H;;;;;1H2/q;;;;+1;;;;;;;;;/t11-,12+;;6-,7+;;;;;;;;;;;/m1.1.........../s1
InChIKeyHTWNSEJKZIURKY-RIVIJKKRSA-N
XLogP13.69
TPSA337.31 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds14
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002293.02
LogP ≤ 513.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160915918?
The IUPAC name of CID 160915918 (CID 160915918) is not available.
What is the SMILES notation for CID 160915918?
The canonical SMILES for CID 160915918 is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.COCc1ccc(Br)[n+](O)c1.COCc1ccc(Br)nc1.COCc1ccc(Br)nc1N.COCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.COCc1ccc(Br)nc1NC(C)(C)C.CS(=O)(=O)Cl.Cl.Cn1ccnc1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.
What is the InChIKey of CID 160915918?
The InChIKey is HTWNSEJKZIURKY-RIVIJKKRSA-N. The full InChI is InChI=1S/C17H23BrFN3O4.C11H17BrN2O.C10H16FNO4.C7H9BrN2O.C7H9BrNO2.C7H8BrNO.C4H6N2.CH3ClO2S.ClH.S5.S4.S3.S2.H2S/c1-17(2,3)26-16(24)22-8-11(19)7-12(22)15(23)21-14-10(9-25-4)5-6-13(18)20-14;1-11(2,3)14-10-8(7-15-4)5-6-9(12)13-10;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-11-4-5-2-3-6(8)10-7(5)9;1-11-5-6-2-3-7(8)9(10)4-6;1-10-5-6-2-3-7(8)9-4-6;1-6-3-2-5-4-6;1-5(2,3)4;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h5-6,11-12H,7-9H2,1-4H3,(H,20,21,23);5-6H,7H2,1-4H3,(H,13,14);6-7H,4-5H2,1-3H3,(H,13,14);2-3H,4H2,1H3,(H2,9,10);2-4,10H,5H2,1H3;2-4H,5H2,1H3;2-4H,1H3;1H3;1H;;;;;1H2/q;;;;+1;;;;;;;;;/t11-,12+;;6-,7+;;;;;;;;;;;/m1.1.........../s1.
What are the key properties of CID 160915918?
CID 160915918 has a molecular weight of 2293.02 g/mol, XLogP of 13.69, 14 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160915918 is sourced from PubChem (CID 160915918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).