CID 161273437

C92H132BrN7O10S2 — CID 161273437

IUPAC—
SMILESBrCC1CCOCC1.CN.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(N)N(CC2CCOCC2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(SCC2CCOCC2)C(CC2CCOCC2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21NC(=S)NC1=O
InChIInChI=1S/C35H49NO4S.C28H39N3O3.C22H28N2O2S.C6H11BrO.CH5N/c1-38-29-8-14-34(15-9-29)22-28-7-6-25(5-4-24-2-3-24)21-31(28)35(34)32(37)30(20-26-10-16-39-17-11-26)33(36-35)41-23-27-12-18-40-19-13-27;1-33-23-8-12-27(13-9-23)17-22-7-6-20(5-4-19-2-3-19)16-24(22)28(27)25(32)31(26(29)30-28)18-21-10-14-34-15-11-21;1-26-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(27)24-22;7-5-6-1-3-8-4-2-6;1-2/h6-7,21,24,26-27,29-30H,2-5,8-20,22-23H2,1H3;6-7,16,19,21,23H,2-5,8-15,17-18H2,1H3,(H2,29,30);6-7,12,14,17H,2-5,8-11,13H2,1H3,(H2,23,24,25,27);6H,1-5H2;2H2,1H3
InChIKeyVECWJHSLNGBHDG-UHFFFAOYSA-N
MW1640.14 g/mol
LogP15.61
Rot. Bonds19

About CID 161273437

CID 161273437 (PubChem CID 161273437) has the molecular formula C92H132BrN7O10S2 and a molecular weight of 1640.14 g/mol.

Molecular Properties

Compound NameCID 161273437
PubChem CID161273437
Molecular FormulaC92H132BrN7O10S2
Molecular Weight1640.14 g/mol
Exact Mass1637.87
IUPAC Name—
SMILESBrCC1CCOCC1.CN.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(N)N(CC2CCOCC2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(SCC2CCOCC2)C(CC2CCOCC2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21NC(=S)NC1=O
InChIInChI=1S/C35H49NO4S.C28H39N3O3.C22H28N2O2S.C6H11BrO.CH5N/c1-38-29-8-14-34(15-9-29)22-28-7-6-25(5-4-24-2-3-24)21-31(28)35(34)32(37)30(20-26-10-16-39-17-11-26)33(36-35)41-23-27-12-18-40-19-13-27;1-33-23-8-12-27(13-9-23)17-22-7-6-20(5-4-19-2-3-19)16-24(22)28(27)25(32)31(26(29)30-28)18-21-10-14-34-15-11-21;1-26-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(27)24-22;7-5-6-1-3-8-4-2-6;1-2/h6-7,21,24,26-27,29-30H,2-5,8-20,22-23H2,1H3;6-7,16,19,21,23H,2-5,8-15,17-18H2,1H3,(H2,29,30);6-7,12,14,17H,2-5,8-11,13H2,1H3,(H2,23,24,25,27);6H,1-5H2;2H2,1H3
InChIKeyVECWJHSLNGBHDG-UHFFFAOYSA-N
XLogP15.61
TPSA219.88 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001640.14
LogP ≤ 515.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161273437?
The IUPAC name of CID 161273437 (CID 161273437) is not available.
What is the SMILES notation for CID 161273437?
The canonical SMILES for CID 161273437 is BrCC1CCOCC1.CN.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(N)N(CC2CCOCC2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(SCC2CCOCC2)C(CC2CCOCC2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21NC(=S)NC1=O.
What is the InChIKey of CID 161273437?
The InChIKey is VECWJHSLNGBHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49NO4S.C28H39N3O3.C22H28N2O2S.C6H11BrO.CH5N/c1-38-29-8-14-34(15-9-29)22-28-7-6-25(5-4-24-2-3-24)21-31(28)35(34)32(37)30(20-26-10-16-39-17-11-26)33(36-35)41-23-27-12-18-40-19-13-27;1-33-23-8-12-27(13-9-23)17-22-7-6-20(5-4-19-2-3-19)16-24(22)28(27)25(32)31(26(29)30-28)18-21-10-14-34-15-11-21;1-26-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(27)24-22;7-5-6-1-3-8-4-2-6;1-2/h6-7,21,24,26-27,29-30H,2-5,8-20,22-23H2,1H3;6-7,16,19,21,23H,2-5,8-15,17-18H2,1H3,(H2,29,30);6-7,12,14,17H,2-5,8-11,13H2,1H3,(H2,23,24,25,27);6H,1-5H2;2H2,1H3.
What are the key properties of CID 161273437?
CID 161273437 has a molecular weight of 1640.14 g/mol, XLogP of 15.61, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161273437 is sourced from PubChem (CID 161273437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).