CID 158450079

C127H197ClIN13O24S5 — CID 158450079

IUPAC—
SMILESC.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(C[C@@H]2CCO2)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.CH4.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;1H4;1H;1H3/t;20?,21-,25?,26+;20?,21-,25?,26-;;;;;;;;;;/m.01........../s1
InChIKeyNSABDVRTKIMHJA-DYJSMPPRSA-N
MW2612.73 g/mol
LogP16.62
Rot. Bonds34

About CID 158450079

CID 158450079 (PubChem CID 158450079) has the molecular formula C127H197ClIN13O24S5 and a molecular weight of 2612.73 g/mol.

Molecular Properties

Compound NameCID 158450079
PubChem CID158450079
Molecular FormulaC127H197ClIN13O24S5
Molecular Weight2612.73 g/mol
Exact Mass2610.19
IUPAC Name—
SMILESC.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(C[C@@H]2CCO2)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.CH4.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;1H4;1H;1H3/t;20?,21-,25?,26+;20?,21-,25?,26-;;;;;;;;;;/m.01........../s1
InChIKeyNSABDVRTKIMHJA-DYJSMPPRSA-N
XLogP16.62
TPSA498.08 Ų
H-Bond Donors7
H-Bond Acceptors34
Rotatable Bonds34
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002612.73
LogP ≤ 516.62
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 158450079?
The IUPAC name of CID 158450079 (CID 158450079) is not available.
What is the SMILES notation for CID 158450079?
The canonical SMILES for CID 158450079 is C.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(C[C@@H]2CCO2)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 158450079?
The InChIKey is NSABDVRTKIMHJA-DYJSMPPRSA-N. The full InChI is InChI=1S/C30H40N2O4S.2C26H35N3O3.C22H28N2O2S.C6H15N.2C5H10O4S.C4H8O2.CH3ClO2S.CH5N.CH4.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;1H4;1H;1H3/t;20?,21-,25?,26+;20?,21-,25?,26-;;;;;;;;;;/m.01........../s1.
What are the key properties of CID 158450079?
CID 158450079 has a molecular weight of 2612.73 g/mol, XLogP of 16.62, 34 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158450079 is sourced from PubChem (CID 158450079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).