CID 158494200

C130H169BBr6N11O16S2+ — CID 158494200

About CID 158494200

CID 158494200 (PubChem CID 158494200) has the molecular formula C130H169BBr6N11O16S2+ and a molecular weight of 2696.21 g/mol.

Molecular Properties

• Compound Name: CID 158494200
• PubChem CID: 158494200
• Molecular Formula: C130H169BBr6N11O16S2+
• Molecular Weight: 2696.21 g/mol
• Exact Mass: 2688.74
• IUPAC Name: —
• SMILES: C1CCNC1.CC(=O)C1=C[C+](Br)C=CC1=O.CC(C)(C)C1CCC(=O)CC1.CC(C)(C)C1CCC2(CC1)CC(=O)c1cc(Br)ccc1O2.CC(C)(C)C1CCC2(CC1)CC1(NC(=O)NC1=O)c1cc(Br)ccc1O2.CC(C)(C)C1CCC2(CC1)CC1(NC(=S)NC1=O)c1cc(Br)ccc1O2.CN1C(=O)C2(CC3(CCC(C(C)(C)C)CC3)Oc3ccc(Br)cc32)N=C1N.CSC1=NC2(CC3(CCC(C(C)(C)C)CC3)Oc3ccc(Br)cc32)C(=O)N1C.[C-]#[N+]c1cccc(B(O)O)c1
• InChI: InChI=1S/C22H29BrN2O2S.C21H28BrN3O2.C20H25BrN2O3.C20H25BrN2O2S.C18H23BrO2.C10H18O.C8H6BrO2.C7H6BNO2.C4H9N/c1-20(2,3)14-8-10-21(11-9-14)13-22(18(26)25(4)19(24-22)28-5)16-12-15(23)6-7-17(16)27-21;1-19(2,3)13-7-9-20(10-8-13)12-21(17(26)25(4)18(23)24-21)15-11-14(22)5-6-16(15)27-20;1-18(2,3)12-6-8-19(9-7-12)11-20(16(24)22-17(25)23-20)14-10-13(21)4-5-15(14)26-19;1-18(2,3)12-6-8-19(9-7-12)11-20(16(24)22-17(26)23-20)14-10-13(21)4-5-15(14)25-19;1-17(2,3)12-6-8-18(9-7-12)11-15(20)14-10-13(19)4-5-16(14)21-18;1-10(2,3)8-4-6-9(11)7-5-8;1-5(10)7-4-6(9)2-3-8(7)11;1-9-7-4-2-3-6(5-7)8(10)11;1-2-4-5-3-1/h6-7,12,14H,8-11,13H2,1-5H3;5-6,11,13H,7-10,12H2,1-4H3,(H2,23,24);4-5,10,12H,6-9,11H2,1-3H3,(H2,22,23,24,25);4-5,10,12H,6-9,11H2,1-3H3,(H2,22,23,24,26);4-5,10,12H,6-9,11H2,1-3H3;8H,4-7H2,1-3H3;2-4H,1H3;2-5,10-11H;5H,1-4H2/q;;;;;;+1
• InChIKey: BJKJEEXZTQWDDQ-UHFFFAOYSA-N
• XLogP: 28.47
• TPSA: 361.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 2
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2696.21
LogP ≤ 5	28.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158494200?

The IUPAC name of CID 158494200 (CID 158494200) is not available.

What is the SMILES notation for CID 158494200?

The canonical SMILES for CID 158494200 is C1CCNC1.CC(=O)C1=C[C+](Br)C=CC1=O.CC(C)(C)C1CCC(=O)CC1.CC(C)(C)C1CCC2(CC1)CC(=O)c1cc(Br)ccc1O2.CC(C)(C)C1CCC2(CC1)CC1(NC(=O)NC1=O)c1cc(Br)ccc1O2.CC(C)(C)C1CCC2(CC1)CC1(NC(=S)NC1=O)c1cc(Br)ccc1O2.CN1C(=O)C2(CC3(CCC(C(C)(C)C)CC3)Oc3ccc(Br)cc32)N=C1N.CSC1=NC2(CC3(CCC(C(C)(C)C)CC3)Oc3ccc(Br)cc32)C(=O)N1C.[C-]#[N+]c1cccc(B(O)O)c1.

What is the InChIKey of CID 158494200?

The InChIKey is BJKJEEXZTQWDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O2S.C21H28BrN3O2.C20H25BrN2O3.C20H25BrN2O2S.C18H23BrO2.C10H18O.C8H6BrO2.C7H6BNO2.C4H9N/c1-20(2,3)14-8-10-21(11-9-14)13-22(18(26)25(4)19(24-22)28-5)16-12-15(23)6-7-17(16)27-21;1-19(2,3)13-7-9-20(10-8-13)12-21(17(26)25(4)18(23)24-21)15-11-14(22)5-6-16(15)27-20;1-18(2,3)12-6-8-19(9-7-12)11-20(16(24)22-17(25)23-20)14-10-13(21)4-5-15(14)26-19;1-18(2,3)12-6-8-19(9-7-12)11-20(16(24)22-17(26)23-20)14-10-13(21)4-5-15(14)25-19;1-17(2,3)12-6-8-18(9-7-12)11-15(20)14-10-13(19)4-5-16(14)21-18;1-10(2,3)8-4-6-9(11)7-5-8;1-5(10)7-4-6(9)2-3-8(7)11;1-9-7-4-2-3-6(5-7)8(10)11;1-2-4-5-3-1/h6-7,12,14H,8-11,13H2,1-5H3;5-6,11,13H,7-10,12H2,1-4H3,(H2,23,24);4-5,10,12H,6-9,11H2,1-3H3,(H2,22,23,24,25);4-5,10,12H,6-9,11H2,1-3H3,(H2,22,23,24,26);4-5,10,12H,6-9,11H2,1-3H3;8H,4-7H2,1-3H3;2-4H,1H3;2-5,10-11H;5H,1-4H2/q;;;;;;+1;;.

What are the key properties of CID 158494200?

CID 158494200 has a molecular weight of 2696.21 g/mol, XLogP of 28.47, 2 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158494200 is sourced from PubChem (CID 158494200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).