CID 161281574

C163H160BrFN3O8S6+ — CID 161281574

About CID 161281574

CID 161281574 (PubChem CID 161281574) has the molecular formula C163H160BrFN3O8S6+ and a molecular weight of 2581.40 g/mol.

Molecular Properties

• Compound Name: CID 161281574
• PubChem CID: 161281574
• Molecular Formula: C163H160BrFN3O8S6+
• Molecular Weight: 2581.40 g/mol
• Exact Mass: 2577.98
• IUPAC Name: —
• SMILES: C1CCOC1.CCCCCCc1cc(-c2sc(C=O)c3c2OC[CH+]O3)sc1-c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1.CCCCCCc1cc(-c2scc3c2OCCO3)sc1-c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1.CCCCCCc1cc(Br)sc1-c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1.Cc1scc2c1OCCO2.[2H]CF
• InChI: InChI=1S/C53H48NO3S2.C52H49NO2S2.C46H44BrNS.C7H8O2S.C4H8O.CH3F/c1-6-7-8-9-14-34-29-46(51-49-48(47(32-55)59-51)56-27-28-57-49)58-50(34)33-19-21-35(22-20-33)54(36-23-25-40-38-15-10-12-17-42(38)52(2,3)44(40)30-36)37-24-26-41-39-16-11-13-18-43(39)53(4,5)45(41)31-37;1-6-7-8-9-14-34-29-47(50-48-46(32-56-50)54-27-28-55-48)57-49(34)33-19-21-35(22-20-33)53(36-23-25-40-38-15-10-12-17-42(38)51(2,3)44(40)30-36)37-24-26-41-39-16-11-13-18-43(39)52(4,5)45(41)31-37;1-6-7-8-9-14-31-27-43(47)49-44(31)30-19-21-32(22-20-30)48(33-23-25-37-35-15-10-12-17-39(35)45(2,3)41(37)28-33)34-24-26-38-36-16-11-13-18-40(36)46(4,5)42(38)29-34;1-5-7-6(4-10-5)8-2-3-9-7;1-2-4-5-3-1;1-2/h10-13,15-27,29-32H,6-9,14,28H2,1-5H3;10-13,15-26,29-32H,6-9,14,27-28H2,1-5H3;10-13,15-29H,6-9,14H2,1-5H3;4H,2-3H2,1H3;1-4H2;1H3/q+1;;;;;/i;;;;;1D
• InChIKey: VFDVQGTVETUMPP-WTMQMJMGSA-N
• XLogP: 47.81
• TPSA: 91.40 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2581.40
LogP ≤ 5	47.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161281574?

The IUPAC name of CID 161281574 (CID 161281574) is not available.

What is the SMILES notation for CID 161281574?

The canonical SMILES for CID 161281574 is C1CCOC1.CCCCCCc1cc(-c2sc(C=O)c3c2OC[CH+]O3)sc1-c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1.CCCCCCc1cc(-c2scc3c2OCCO3)sc1-c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1.CCCCCCc1cc(Br)sc1-c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1.Cc1scc2c1OCCO2.[2H]CF.

What is the InChIKey of CID 161281574?

The InChIKey is VFDVQGTVETUMPP-WTMQMJMGSA-N. The full InChI is InChI=1S/C53H48NO3S2.C52H49NO2S2.C46H44BrNS.C7H8O2S.C4H8O.CH3F/c1-6-7-8-9-14-34-29-46(51-49-48(47(32-55)59-51)56-27-28-57-49)58-50(34)33-19-21-35(22-20-33)54(36-23-25-40-38-15-10-12-17-42(38)52(2,3)44(40)30-36)37-24-26-41-39-16-11-13-18-43(39)53(4,5)45(41)31-37;1-6-7-8-9-14-34-29-47(50-48-46(32-56-50)54-27-28-55-48)57-49(34)33-19-21-35(22-20-33)53(36-23-25-40-38-15-10-12-17-42(38)51(2,3)44(40)30-36)37-24-26-41-39-16-11-13-18-43(39)52(4,5)45(41)31-37;1-6-7-8-9-14-31-27-43(47)49-44(31)30-19-21-32(22-20-30)48(33-23-25-37-35-15-10-12-17-39(35)45(2,3)41(37)28-33)34-24-26-38-36-16-11-13-18-40(36)46(4,5)42(38)29-34;1-5-7-6(4-10-5)8-2-3-9-7;1-2-4-5-3-1;1-2/h10-13,15-27,29-32H,6-9,14,28H2,1-5H3;10-13,15-26,29-32H,6-9,14,27-28H2,1-5H3;10-13,15-29H,6-9,14H2,1-5H3;4H,2-3H2,1H3;1-4H2;1H3/q+1;;;;;/i;;;;;1D.

What are the key properties of CID 161281574?

CID 161281574 has a molecular weight of 2581.40 g/mol, XLogP of 47.81, 30 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161281574 is sourced from PubChem (CID 161281574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).