CID 164996597

C94H126Br3N13O29S2 — CID 164996597

About CID 164996597

CID 164996597 (PubChem CID 164996597) has the molecular formula C94H126Br3N13O29S2 and a molecular weight of 2205.95 g/mol.

Molecular Properties

• Compound Name: CID 164996597
• PubChem CID: 164996597
• Molecular Formula: C94H126Br3N13O29S2
• Molecular Weight: 2205.95 g/mol
• Exact Mass: 2201.58
• IUPAC Name: —
• SMILES: BrCCBr.CC.CC.CC.CNCCc1ccc([N+](=O)[O-])cc1.COC(=O)c1cc(N)ccc1OCCN(C)CCc1ccc(N)cc1.COC(=O)c1cc(NS(C)(=O)=O)ccc1OCCN(C)CCc1ccc(C)cc1.COC(=O)c1cc([N+](=O)[O-])ccc1O.COC(=O)c1cc([N+](=O)[O-])ccc1OCCBr.COC(=O)c1cc([N+](=O)[O-])ccc1OCCN(C)CCc1ccc([N+](=O)[O-])cc1.N=S(=O)=O
• InChI: InChI=1S/C21H28N2O5S.C19H21N3O7.C19H25N3O3.C10H10BrNO5.C9H12N2O2.C8H7NO5.C2H4Br2.3C2H6.HNO2S/c1-16-5-7-17(8-6-16)11-12-23(2)13-14-28-20-10-9-18(22-29(4,25)26)15-19(20)21(24)27-3;1-20(10-9-14-3-5-15(6-4-14)21(24)25)11-12-29-18-8-7-16(22(26)27)13-17(18)19(23)28-2;1-22(10-9-14-3-5-15(20)6-4-14)11-12-25-18-8-7-16(21)13-17(18)19(23)24-2;1-16-10(13)8-6-7(12(14)15)2-3-9(8)17-5-4-11;1-10-7-6-8-2-4-9(5-3-8)11(12)13;1-14-8(11)6-4-5(9(12)13)2-3-7(6)10;3-1-2-4;3*1-2;1-4(2)3/h5-10,15,22H,11-14H2,1-4H3;3-8,13H,9-12H2,1-2H3;3-8,13H,9-12,20-21H2,1-2H3;2-3,6H,4-5H2,1H3;2-5,10H,6-7H2,1H3;2-4,10H,1H3;1-2H2;3*1-2H3;1H
• InChIKey: HQIBVBCATFCITD-UHFFFAOYSA-N
• XLogP: 16.82
• TPSA: 582.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 40
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2205.95
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164996597?

The IUPAC name of CID 164996597 (CID 164996597) is not available.

What is the SMILES notation for CID 164996597?

The canonical SMILES for CID 164996597 is BrCCBr.CC.CC.CC.CNCCc1ccc([N+](=O)[O-])cc1.COC(=O)c1cc(N)ccc1OCCN(C)CCc1ccc(N)cc1.COC(=O)c1cc(NS(C)(=O)=O)ccc1OCCN(C)CCc1ccc(C)cc1.COC(=O)c1cc([N+](=O)[O-])ccc1O.COC(=O)c1cc([N+](=O)[O-])ccc1OCCBr.COC(=O)c1cc([N+](=O)[O-])ccc1OCCN(C)CCc1ccc([N+](=O)[O-])cc1.N=S(=O)=O.

What is the InChIKey of CID 164996597?

The InChIKey is HQIBVBCATFCITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S.C19H21N3O7.C19H25N3O3.C10H10BrNO5.C9H12N2O2.C8H7NO5.C2H4Br2.3C2H6.HNO2S/c1-16-5-7-17(8-6-16)11-12-23(2)13-14-28-20-10-9-18(22-29(4,25)26)15-19(20)21(24)27-3;1-20(10-9-14-3-5-15(6-4-14)21(24)25)11-12-29-18-8-7-16(22(26)27)13-17(18)19(23)28-2;1-22(10-9-14-3-5-15(20)6-4-14)11-12-25-18-8-7-16(21)13-17(18)19(23)24-2;1-16-10(13)8-6-7(12(14)15)2-3-9(8)17-5-4-11;1-10-7-6-8-2-4-9(5-3-8)11(12)13;1-14-8(11)6-4-5(9(12)13)2-3-7(6)10;3-1-2-4;3*1-2;1-4(2)3/h5-10,15,22H,11-14H2,1-4H3;3-8,13H,9-12H2,1-2H3;3-8,13H,9-12,20-21H2,1-2H3;2-3,6H,4-5H2,1H3;2-5,10H,6-7H2,1H3;2-4,10H,1H3;1-2H2;3*1-2H3;1H.

What are the key properties of CID 164996597?

CID 164996597 has a molecular weight of 2205.95 g/mol, XLogP of 16.82, 40 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164996597 is sourced from PubChem (CID 164996597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).