CID 158767254

C138H385N25O35S17-2 — CID 158767254

IUPAC—
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C1COCCN1.C=[S-](=O)C(C)C.CC.CC.CC.CC.CC(=O)NSC(C)C.CC(C)S(=O)(=O)NCCCn1ccnc1.CC(C)S(=O)[O-].CC(C)SCc1ccccn1.CC(C)SCc1nccs1.CC(C)SNC1CCN(C)CC1.CC(C)SNCCCN.CC(C)SNCCCN(C)C.CC(C)SNCCN(C)C.CC(C)SNCCO.CCCCNSC(C)C.CCCNSC(C)C.CCNSC(C)C.CNCCCNSC(C)C.Cc1ccnc(CSC(C)C)n1.NCCCN1CCOCC1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C9H17N3O2S.C9H20N2S.C9H14N2S.C9H13NS.C8H20N2S.C7H16N2O.2C7H18N2S.C7H11NS2.C7H17NS.C6H16N2S.C6H15NS.C5H13NOS.C5H11NOS.C5H13NS.C4H9NO.C4H9OS.C3H8O2S.4C2H6.13CH4.26H2O/c1-9(2)15(13,14)11-4-3-6-12-7-5-10-8-12;1-8(2)12-10-9-4-6-11(3)7-5-9;1-7(2)12-6-9-10-5-4-8(3)11-9;1-8(2)11-7-9-5-3-4-6-10-9;1-8(2)11-9-6-5-7-10(3)4;8-2-1-3-9-4-6-10-7-5-9;1-7(2)10-8-5-6-9(3)4;1-7(2)10-9-6-4-5-8-3;1-6(2)10-5-7-8-3-4-9-7;1-4-5-6-8-9-7(2)3;1-6(2)9-8-5-3-4-7;1-4-5-7-8-6(2)3;1-5(2)8-6-3-4-7;1-4(2)8-6-5(3)7;1-4-6-7-5(2)3;1-3-6-4-2-5-1;1-4(2)6(3)5;1-3(2)6(4)5;4*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5,7-9,11H,3-4,6H2,1-2H3;8-10H,4-7H2,1-3H3;4-5,7H,6H2,1-3H3;3-6,8H,7H2,1-2H3;8-9H,5-7H2,1-4H3;1-8H2;7-8H,5-6H2,1-4H3;7-9H,4-6H2,1-3H3;3-4,6H,5H2,1-2H3;7-8H,4-6H2,1-3H3;6,8H,3-5,7H2,1-2H3;6-7H,4-5H2,1-3H3;5-7H,3-4H2,1-2H3;4H,1-3H3,(H,6,7);5-6H,4H2,1-3H3;5H,1-4H2;4H,3H2,1-2H3;3H,1-2H3,(H,4,5);4*1-2H3;13*1H4;26*1H2/q;;;;;;;;;;;;;;;;-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1
InChIKeyNLRWMFGDLDLHIM-UHFFFAOYSA-M
MW3500.88 g/mol
LogP14.47
Rot. Bonds63

About CID 158767254

CID 158767254 (PubChem CID 158767254) has the molecular formula C138H385N25O35S17-2 and a molecular weight of 3500.88 g/mol.

Molecular Properties

Compound NameCID 158767254
PubChem CID158767254
Molecular FormulaC138H385N25O35S17-2
Molecular Weight3500.88 g/mol
Exact Mass3497.44
IUPAC Name—
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C1COCCN1.C=[S-](=O)C(C)C.CC.CC.CC.CC.CC(=O)NSC(C)C.CC(C)S(=O)(=O)NCCCn1ccnc1.CC(C)S(=O)[O-].CC(C)SCc1ccccn1.CC(C)SCc1nccs1.CC(C)SNC1CCN(C)CC1.CC(C)SNCCCN.CC(C)SNCCCN(C)C.CC(C)SNCCN(C)C.CC(C)SNCCO.CCCCNSC(C)C.CCCNSC(C)C.CCNSC(C)C.CNCCCNSC(C)C.Cc1ccnc(CSC(C)C)n1.NCCCN1CCOCC1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C9H17N3O2S.C9H20N2S.C9H14N2S.C9H13NS.C8H20N2S.C7H16N2O.2C7H18N2S.C7H11NS2.C7H17NS.C6H16N2S.C6H15NS.C5H13NOS.C5H11NOS.C5H13NS.C4H9NO.C4H9OS.C3H8O2S.4C2H6.13CH4.26H2O/c1-9(2)15(13,14)11-4-3-6-12-7-5-10-8-12;1-8(2)12-10-9-4-6-11(3)7-5-9;1-7(2)12-6-9-10-5-4-8(3)11-9;1-8(2)11-7-9-5-3-4-6-10-9;1-8(2)11-9-6-5-7-10(3)4;8-2-1-3-9-4-6-10-7-5-9;1-7(2)10-8-5-6-9(3)4;1-7(2)10-9-6-4-5-8-3;1-6(2)10-5-7-8-3-4-9-7;1-4-5-6-8-9-7(2)3;1-6(2)9-8-5-3-4-7;1-4-5-7-8-6(2)3;1-5(2)8-6-3-4-7;1-4(2)8-6-5(3)7;1-4-6-7-5(2)3;1-3-6-4-2-5-1;1-4(2)6(3)5;1-3(2)6(4)5;4*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5,7-9,11H,3-4,6H2,1-2H3;8-10H,4-7H2,1-3H3;4-5,7H,6H2,1-3H3;3-6,8H,7H2,1-2H3;8-9H,5-7H2,1-4H3;1-8H2;7-8H,5-6H2,1-4H3;7-9H,4-6H2,1-3H3;3-4,6H,5H2,1-2H3;7-8H,4-6H2,1-3H3;6,8H,3-5,7H2,1-2H3;6-7H,4-5H2,1-3H3;5-7H,3-4H2,1-2H3;4H,1-3H3,(H,6,7);5-6H,4H2,1-3H3;5H,1-4H2;4H,3H2,1-2H3;3H,1-2H3,(H,4,5);4*1-2H3;13*1H4;26*1H2/q;;;;;;;;;;;;;;;;-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1
InChIKeyNLRWMFGDLDLHIM-UHFFFAOYSA-M
XLogP14.47
TPSA1256.87 Ų
H-Bond Donors16
H-Bond Acceptors47
Rotatable Bonds63
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003500.88
LogP ≤ 514.47
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158767254?
The IUPAC name of CID 158767254 (CID 158767254) is not available.
What is the SMILES notation for CID 158767254?
The canonical SMILES for CID 158767254 is C.C.C.C.C.C.C.C.C.C.C.C.C.C1COCCN1.C=[S-](=O)C(C)C.CC.CC.CC.CC.CC(=O)NSC(C)C.CC(C)S(=O)(=O)NCCCn1ccnc1.CC(C)S(=O)[O-].CC(C)SCc1ccccn1.CC(C)SCc1nccs1.CC(C)SNC1CCN(C)CC1.CC(C)SNCCCN.CC(C)SNCCCN(C)C.CC(C)SNCCN(C)C.CC(C)SNCCO.CCCCNSC(C)C.CCCNSC(C)C.CCNSC(C)C.CNCCCNSC(C)C.Cc1ccnc(CSC(C)C)n1.NCCCN1CCOCC1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
What is the InChIKey of CID 158767254?
The InChIKey is NLRWMFGDLDLHIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N3O2S.C9H20N2S.C9H14N2S.C9H13NS.C8H20N2S.C7H16N2O.2C7H18N2S.C7H11NS2.C7H17NS.C6H16N2S.C6H15NS.C5H13NOS.C5H11NOS.C5H13NS.C4H9NO.C4H9OS.C3H8O2S.4C2H6.13CH4.26H2O/c1-9(2)15(13,14)11-4-3-6-12-7-5-10-8-12;1-8(2)12-10-9-4-6-11(3)7-5-9;1-7(2)12-6-9-10-5-4-8(3)11-9;1-8(2)11-7-9-5-3-4-6-10-9;1-8(2)11-9-6-5-7-10(3)4;8-2-1-3-9-4-6-10-7-5-9;1-7(2)10-8-5-6-9(3)4;1-7(2)10-9-6-4-5-8-3;1-6(2)10-5-7-8-3-4-9-7;1-4-5-6-8-9-7(2)3;1-6(2)9-8-5-3-4-7;1-4-5-7-8-6(2)3;1-5(2)8-6-3-4-7;1-4(2)8-6-5(3)7;1-4-6-7-5(2)3;1-3-6-4-2-5-1;1-4(2)6(3)5;1-3(2)6(4)5;4*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5,7-9,11H,3-4,6H2,1-2H3;8-10H,4-7H2,1-3H3;4-5,7H,6H2,1-3H3;3-6,8H,7H2,1-2H3;8-9H,5-7H2,1-4H3;1-8H2;7-8H,5-6H2,1-4H3;7-9H,4-6H2,1-3H3;3-4,6H,5H2,1-2H3;7-8H,4-6H2,1-3H3;6,8H,3-5,7H2,1-2H3;6-7H,4-5H2,1-3H3;5-7H,3-4H2,1-2H3;4H,1-3H3,(H,6,7);5-6H,4H2,1-3H3;5H,1-4H2;4H,3H2,1-2H3;3H,1-2H3,(H,4,5);4*1-2H3;13*1H4;26*1H2/q;;;;;;;;;;;;;;;;-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1.
What are the key properties of CID 158767254?
CID 158767254 has a molecular weight of 3500.88 g/mol, XLogP of 14.47, 63 rotatable bonds, 16 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158767254 is sourced from PubChem (CID 158767254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).