CID 157293625

C126H193ClIN13O24S5 — CID 157293625

IUPAC—
SMILESCCN(CC)CC.CN.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(SCC2CCO2)N(CC2CCO2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21NC(=S)NC1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(CC2CCO2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(C[C@H]2CCO2)C1=O.CS(=O)(=O)Cl.CS(=O)(=O)OCC1CCO1.CS(=O)(=O)OCC1CCO1.I.N.OCC1CCO1
InChIInChI=1S/C30H40N2O4S.2C26H35N3O3.C22H28N2O2S.C6H15N.2C5H10O4S.C4H8O2.CH3ClO2S.CH5N.HI.H3N/c1-34-23-8-12-29(13-9-23)17-22-7-6-21(5-4-20-2-3-20)16-26(22)30(29)27(33)32(18-24-10-14-35-24)28(31-30)37-19-25-11-15-36-25;2*1-31-20-8-11-25(12-9-20)15-19-7-6-18(5-4-17-2-3-17)14-22(19)26(25)23(30)29(24(27)28-26)16-21-10-13-32-21;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;1-4-7(5-2)6-3;2*1-10(6,7)9-4-5-2-3-8-5;5-3-4-1-2-6-4;1-5(2,3)4;1-2;;/h6-7,16,20,23-25H,2-5,8-15,17-19H2,1H3;2*6-7,14,17,20-21H,2-5,8-13,15-16H2,1H3,(H2,27,28);6-7,12,14,17H,2-5,8-11,13H2,1H3,(H2,23,24,25,27);4-6H2,1-3H3;2*5H,2-4H2,1H3;4-5H,1-3H2;1H3;2H2,1H3;1H;1H3/t;20?,21?,25?,26-;20?,21-,25?,26-;;;;;;;;;/m.11........./s1
InChIKeyZBWWLHAILQZNFW-AZWUFZSFSA-N
MW2596.69 g/mol
LogP15.99
Rot. Bonds34

About CID 157293625

CID 157293625 (PubChem CID 157293625) has the molecular formula C126H193ClIN13O24S5 and a molecular weight of 2596.69 g/mol.

Molecular Properties

Compound NameCID 157293625
PubChem CID157293625
Molecular FormulaC126H193ClIN13O24S5
Molecular Weight2596.69 g/mol
Exact Mass2594.16
IUPAC Name—
SMILESCCN(CC)CC.CN.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(SCC2CCO2)N(CC2CCO2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21NC(=S)NC1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(CC2CCO2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(C[C@H]2CCO2)C1=O.CS(=O)(=O)Cl.CS(=O)(=O)OCC1CCO1.CS(=O)(=O)OCC1CCO1.I.N.OCC1CCO1
InChIInChI=1S/C30H40N2O4S.2C26H35N3O3.C22H28N2O2S.C6H15N.2C5H10O4S.C4H8O2.CH3ClO2S.CH5N.HI.H3N/c1-34-23-8-12-29(13-9-23)17-22-7-6-21(5-4-20-2-3-20)16-26(22)30(29)27(33)32(18-24-10-14-35-24)28(31-30)37-19-25-11-15-36-25;2*1-31-20-8-11-25(12-9-20)15-19-7-6-18(5-4-17-2-3-17)14-22(19)26(25)23(30)29(24(27)28-26)16-21-10-13-32-21;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;1-4-7(5-2)6-3;2*1-10(6,7)9-4-5-2-3-8-5;5-3-4-1-2-6-4;1-5(2,3)4;1-2;;/h6-7,16,20,23-25H,2-5,8-15,17-19H2,1H3;2*6-7,14,17,20-21H,2-5,8-13,15-16H2,1H3,(H2,27,28);6-7,12,14,17H,2-5,8-11,13H2,1H3,(H2,23,24,25,27);4-6H2,1-3H3;2*5H,2-4H2,1H3;4-5H,1-3H2;1H3;2H2,1H3;1H;1H3/t;20?,21?,25?,26-;20?,21-,25?,26-;;;;;;;;;/m.11........./s1
InChIKeyZBWWLHAILQZNFW-AZWUFZSFSA-N
XLogP15.99
TPSA498.08 Ų
H-Bond Donors7
H-Bond Acceptors34
Rotatable Bonds34
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002596.69
LogP ≤ 515.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157293625?
The IUPAC name of CID 157293625 (CID 157293625) is not available.
What is the SMILES notation for CID 157293625?
The canonical SMILES for CID 157293625 is CCN(CC)CC.CN.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(SCC2CCO2)N(CC2CCO2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21NC(=S)NC1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(CC2CCO2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(C[C@H]2CCO2)C1=O.CS(=O)(=O)Cl.CS(=O)(=O)OCC1CCO1.CS(=O)(=O)OCC1CCO1.I.N.OCC1CCO1.
What is the InChIKey of CID 157293625?
The InChIKey is ZBWWLHAILQZNFW-AZWUFZSFSA-N. The full InChI is InChI=1S/C30H40N2O4S.2C26H35N3O3.C22H28N2O2S.C6H15N.2C5H10O4S.C4H8O2.CH3ClO2S.CH5N.HI.H3N/c1-34-23-8-12-29(13-9-23)17-22-7-6-21(5-4-20-2-3-20)16-26(22)30(29)27(33)32(18-24-10-14-35-24)28(31-30)37-19-25-11-15-36-25;2*1-31-20-8-11-25(12-9-20)15-19-7-6-18(5-4-17-2-3-17)14-22(19)26(25)23(30)29(24(27)28-26)16-21-10-13-32-21;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;1-4-7(5-2)6-3;2*1-10(6,7)9-4-5-2-3-8-5;5-3-4-1-2-6-4;1-5(2,3)4;1-2;;/h6-7,16,20,23-25H,2-5,8-15,17-19H2,1H3;2*6-7,14,17,20-21H,2-5,8-13,15-16H2,1H3,(H2,27,28);6-7,12,14,17H,2-5,8-11,13H2,1H3,(H2,23,24,25,27);4-6H2,1-3H3;2*5H,2-4H2,1H3;4-5H,1-3H2;1H3;2H2,1H3;1H;1H3/t;20?,21?,25?,26-;20?,21-,25?,26-;;;;;;;;;/m.11........./s1.
What are the key properties of CID 157293625?
CID 157293625 has a molecular weight of 2596.69 g/mol, XLogP of 15.99, 34 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157293625 is sourced from PubChem (CID 157293625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).