CID 157322331

C76H109IN8O9S2 — CID 157322331

IUPAC—
SMILESCCCI.CCCN1C(=O)C2(N=C1N)c1cc(OCC3CC3)ccc1CC21CCC(OC)CC1.CCCSC1=NC2(C(=O)N1CCC)c1cc(OCC3CC3)ccc1CC21CCC(OC)CC1.CN.COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1C21NC(=S)NC1=O
InChIInChI=1S/C27H38N2O3S.C24H33N3O3.C21H26N2O3S.C3H7I.CH5N/c1-4-14-29-24(30)27(28-25(29)33-15-5-2)23-16-22(32-18-19-6-7-19)9-8-20(23)17-26(27)12-10-21(31-3)11-13-26;1-3-12-27-21(28)24(26-22(27)25)20-13-19(30-15-16-4-5-16)7-6-17(20)14-23(24)10-8-18(29-2)9-11-23;1-25-15-6-8-20(9-7-15)11-14-4-5-16(26-12-13-2-3-13)10-17(14)21(20)18(24)22-19(27)23-21;1-2-3-4;1-2/h8-9,16,19,21H,4-7,10-15,17-18H2,1-3H3;6-7,13,16,18H,3-5,8-12,14-15H2,1-2H3,(H2,25,26);4-5,10,13,15H,2-3,6-9,11-12H2,1H3,(H2,22,23,24,27);2-3H2,1H3;2H2,1H3
InChIKeyBEHVFRWGQCWQCG-UHFFFAOYSA-N
MW1469.79 g/mol
LogP13.14
Rot. Bonds19

About CID 157322331

CID 157322331 (PubChem CID 157322331) has the molecular formula C76H109IN8O9S2 and a molecular weight of 1469.79 g/mol.

Molecular Properties

Compound NameCID 157322331
PubChem CID157322331
Molecular FormulaC76H109IN8O9S2
Molecular Weight1469.79 g/mol
Exact Mass1468.68
IUPAC Name—
SMILESCCCI.CCCN1C(=O)C2(N=C1N)c1cc(OCC3CC3)ccc1CC21CCC(OC)CC1.CCCSC1=NC2(C(=O)N1CCC)c1cc(OCC3CC3)ccc1CC21CCC(OC)CC1.CN.COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1C21NC(=S)NC1=O
InChIInChI=1S/C27H38N2O3S.C24H33N3O3.C21H26N2O3S.C3H7I.CH5N/c1-4-14-29-24(30)27(28-25(29)33-15-5-2)23-16-22(32-18-19-6-7-19)9-8-20(23)17-26(27)12-10-21(31-3)11-13-26;1-3-12-27-21(28)24(26-22(27)25)20-13-19(30-15-16-4-5-16)7-6-17(20)14-23(24)10-8-18(29-2)9-11-23;1-25-15-6-8-20(9-7-15)11-14-4-5-16(26-12-13-2-3-13)10-17(14)21(20)18(24)22-19(27)23-21;1-2-3-4;1-2/h8-9,16,19,21H,4-7,10-15,17-18H2,1-3H3;6-7,13,16,18H,3-5,8-12,14-15H2,1-2H3,(H2,25,26);4-5,10,13,15H,2-3,6-9,11-12H2,1H3,(H2,22,23,24,27);2-3H2,1H3;2H2,1H3
InChIKeyBEHVFRWGQCWQCG-UHFFFAOYSA-N
XLogP13.14
TPSA213.89 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001469.79
LogP ≤ 513.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157322331?
The IUPAC name of CID 157322331 (CID 157322331) is not available.
What is the SMILES notation for CID 157322331?
The canonical SMILES for CID 157322331 is CCCI.CCCN1C(=O)C2(N=C1N)c1cc(OCC3CC3)ccc1CC21CCC(OC)CC1.CCCSC1=NC2(C(=O)N1CCC)c1cc(OCC3CC3)ccc1CC21CCC(OC)CC1.CN.COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1C21NC(=S)NC1=O.
What is the InChIKey of CID 157322331?
The InChIKey is BEHVFRWGQCWQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3S.C24H33N3O3.C21H26N2O3S.C3H7I.CH5N/c1-4-14-29-24(30)27(28-25(29)33-15-5-2)23-16-22(32-18-19-6-7-19)9-8-20(23)17-26(27)12-10-21(31-3)11-13-26;1-3-12-27-21(28)24(26-22(27)25)20-13-19(30-15-16-4-5-16)7-6-17(20)14-23(24)10-8-18(29-2)9-11-23;1-25-15-6-8-20(9-7-15)11-14-4-5-16(26-12-13-2-3-13)10-17(14)21(20)18(24)22-19(27)23-21;1-2-3-4;1-2/h8-9,16,19,21H,4-7,10-15,17-18H2,1-3H3;6-7,13,16,18H,3-5,8-12,14-15H2,1-2H3,(H2,25,26);4-5,10,13,15H,2-3,6-9,11-12H2,1H3,(H2,22,23,24,27);2-3H2,1H3;2H2,1H3.
What are the key properties of CID 157322331?
CID 157322331 has a molecular weight of 1469.79 g/mol, XLogP of 13.14, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157322331 is sourced from PubChem (CID 157322331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).