CID 161348211

C66H110Br2ClF2IN14O20S5 — CID 161348211

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(O)(CNS(C)(=O)=O)C1.CC(C)(C)OC(=O)N1CCCC2(CO2)C1.CS(=O)(=O)NCC1(O)CCCN(c2ncnc3cc(F)c(Br)cc23)C1.CS(=O)(=O)NCC1(O)CCCNC1.CS(N)(=O)=O.C[S+](C)(N)=O.Fc1cc2ncnc(Cl)c2cc1Br.[I-]
InChIInChI=1S/C15H18BrFN4O3S.C12H24N2O5S.C11H19NO3.C10H17NO3.C8H3BrClFN2.C7H16N2O3S.C2H8NOS.CH5NO2S.HI/c1-25(23,24)20-7-15(22)3-2-4-21(8-15)14-10-5-11(16)12(17)6-13(10)18-9-19-14;1-11(2,3)19-10(15)14-7-5-6-12(16,9-14)8-13-20(4,17)18;1-10(2,3)15-9(13)12-6-4-5-11(7-12)8-14-11;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;9-5-1-4-7(2-6(5)11)12-3-13-8(4)10;1-13(11,12)9-6-7(10)3-2-4-8-5-7;2*1-5(2,3)4;/h5-6,9,20,22H,2-4,7-8H2,1H3;13,16H,5-9H2,1-4H3;4-8H2,1-3H3;4-7H2,1-3H3;1-3H;8-10H,2-6H2,1H3;1-2H3,(H2,3,4);1H3,(H2,2,3,4);1H/q;;;;;;+1;;/p-1
InChIKeyBXYOTOPGZBKYON-UHFFFAOYSA-M
MW1940.18 g/mol
LogP2.44
Rot. Bonds10

About CID 161348211

CID 161348211 (PubChem CID 161348211) has the molecular formula C66H110Br2ClF2IN14O20S5 and a molecular weight of 1940.18 g/mol.

Molecular Properties

Compound NameCID 161348211
PubChem CID161348211
Molecular FormulaC66H110Br2ClF2IN14O20S5
Molecular Weight1940.18 g/mol
Exact Mass1936.37
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(O)(CNS(C)(=O)=O)C1.CC(C)(C)OC(=O)N1CCCC2(CO2)C1.CS(=O)(=O)NCC1(O)CCCN(c2ncnc3cc(F)c(Br)cc23)C1.CS(=O)(=O)NCC1(O)CCCNC1.CS(N)(=O)=O.C[S+](C)(N)=O.Fc1cc2ncnc(Cl)c2cc1Br.[I-]
InChIInChI=1S/C15H18BrFN4O3S.C12H24N2O5S.C11H19NO3.C10H17NO3.C8H3BrClFN2.C7H16N2O3S.C2H8NOS.CH5NO2S.HI/c1-25(23,24)20-7-15(22)3-2-4-21(8-15)14-10-5-11(16)12(17)6-13(10)18-9-19-14;1-11(2,3)19-10(15)14-7-5-6-12(16,9-14)8-13-20(4,17)18;1-10(2,3)15-9(13)12-6-4-5-11(7-12)8-14-11;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;9-5-1-4-7(2-6(5)11)12-3-13-8(4)10;1-13(11,12)9-6-7(10)3-2-4-8-5-7;2*1-5(2,3)4;/h5-6,9,20,22H,2-4,7-8H2,1H3;13,16H,5-9H2,1-4H3;4-8H2,1-3H3;4-7H2,1-3H3;1-3H;8-10H,2-6H2,1H3;1-2H3,(H2,3,4);1H3,(H2,2,3,4);1H/q;;;;;;+1;;/p-1
InChIKeyBXYOTOPGZBKYON-UHFFFAOYSA-M
XLogP2.44
TPSA487.50 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds10
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001940.18
LogP ≤ 52.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161348211?
The IUPAC name of CID 161348211 (CID 161348211) is not available.
What is the SMILES notation for CID 161348211?
The canonical SMILES for CID 161348211 is CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(O)(CNS(C)(=O)=O)C1.CC(C)(C)OC(=O)N1CCCC2(CO2)C1.CS(=O)(=O)NCC1(O)CCCN(c2ncnc3cc(F)c(Br)cc23)C1.CS(=O)(=O)NCC1(O)CCCNC1.CS(N)(=O)=O.C[S+](C)(N)=O.Fc1cc2ncnc(Cl)c2cc1Br.[I-].
What is the InChIKey of CID 161348211?
The InChIKey is BXYOTOPGZBKYON-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18BrFN4O3S.C12H24N2O5S.C11H19NO3.C10H17NO3.C8H3BrClFN2.C7H16N2O3S.C2H8NOS.CH5NO2S.HI/c1-25(23,24)20-7-15(22)3-2-4-21(8-15)14-10-5-11(16)12(17)6-13(10)18-9-19-14;1-11(2,3)19-10(15)14-7-5-6-12(16,9-14)8-13-20(4,17)18;1-10(2,3)15-9(13)12-6-4-5-11(7-12)8-14-11;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;9-5-1-4-7(2-6(5)11)12-3-13-8(4)10;1-13(11,12)9-6-7(10)3-2-4-8-5-7;2*1-5(2,3)4;/h5-6,9,20,22H,2-4,7-8H2,1H3;13,16H,5-9H2,1-4H3;4-8H2,1-3H3;4-7H2,1-3H3;1-3H;8-10H,2-6H2,1H3;1-2H3,(H2,3,4);1H3,(H2,2,3,4);1H/q;;;;;;+1;;/p-1.
What are the key properties of CID 161348211?
CID 161348211 has a molecular weight of 1940.18 g/mol, XLogP of 2.44, 10 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161348211 is sourced from PubChem (CID 161348211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).