CID 160666676

C121H322N23O31S16- — CID 160666676

IUPAC—
SMILESC.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)NC1CCN(C)CC1.CC(C)SCc1ccccn1.CC(C)SCc1nccs1.CC(C)SNCCCN(C)C.CC(C)SNCCN(C)C.CCCCNSC(C)C.CCCCNSC(C)C.CCCNSC(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
InChIInChI=1S/C9H17N3O2S.C9H22N2O2S.C9H14N2S.C9H13NS.C8H20N2S.C7H16N2O.2C7H18N2S.C7H11NS2.2C7H17NS.2C6H15NS.C5H11NOS.C5H13NS.C4H9OS.4C2H6.CH4.24H2O/c1-9(2)15(13,14)11-4-3-6-12-7-5-10-8-12;1-8(2)14(12,13)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;2*1-4-5-6-8-9-7(2)3;2*1-4-5-7-8-6(2)3;1-4(2)8-6-5(3)7;1-4-6-7-5(2)3;1-4(2)6(3)5;4*1-2;;;;;;;;;;;;;;;;;;;;;;;;;/h5,7-9,11H,3-4,6H2,1-2H3;8-10,12-13H,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;2*7-8H,4-6H2,1-3H3;2*6-7H,4-5H2,1-3H3;4H,1-3H3,(H,6,7);5-6H,4H2,1-3H3;4H,3H2,1-2H3;4*1-2H3;1H4;24*1H2/q;;;;;;;;;;;;;;;-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyOROXTGBVZTZRKK-UHFFFAOYSA-N
MW3109.11 g/mol
LogP11.49
Rot. Bonds62

About CID 160666676

CID 160666676 (PubChem CID 160666676) has the molecular formula C121H322N23O31S16- and a molecular weight of 3109.11 g/mol.

Molecular Properties

Compound NameCID 160666676
PubChem CID160666676
Molecular FormulaC121H322N23O31S16-
Molecular Weight3109.11 g/mol
Exact Mass3105.99
IUPAC Name—
SMILESC.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)NC1CCN(C)CC1.CC(C)SCc1ccccn1.CC(C)SCc1nccs1.CC(C)SNCCCN(C)C.CC(C)SNCCN(C)C.CCCCNSC(C)C.CCCCNSC(C)C.CCCNSC(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
InChIInChI=1S/C9H17N3O2S.C9H22N2O2S.C9H14N2S.C9H13NS.C8H20N2S.C7H16N2O.2C7H18N2S.C7H11NS2.2C7H17NS.2C6H15NS.C5H11NOS.C5H13NS.C4H9OS.4C2H6.CH4.24H2O/c1-9(2)15(13,14)11-4-3-6-12-7-5-10-8-12;1-8(2)14(12,13)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;2*1-4-5-6-8-9-7(2)3;2*1-4-5-7-8-6(2)3;1-4(2)8-6-5(3)7;1-4-6-7-5(2)3;1-4(2)6(3)5;4*1-2;;;;;;;;;;;;;;;;;;;;;;;;;/h5,7-9,11H,3-4,6H2,1-2H3;8-10,12-13H,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;2*7-8H,4-6H2,1-3H3;2*6-7H,4-5H2,1-3H3;4H,1-3H3,(H,6,7);5-6H,4H2,1-3H3;4H,3H2,1-2H3;4*1-2H3;1H4;24*1H2/q;;;;;;;;;;;;;;;-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyOROXTGBVZTZRKK-UHFFFAOYSA-N
XLogP11.49
TPSA1126.69 Ų
H-Bond Donors15
H-Bond Acceptors42
Rotatable Bonds62
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003109.11
LogP ≤ 511.49
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 160666676?
The IUPAC name of CID 160666676 (CID 160666676) is not available.
What is the SMILES notation for CID 160666676?
The canonical SMILES for CID 160666676 is C.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)NC1CCN(C)CC1.CC(C)SCc1ccccn1.CC(C)SCc1nccs1.CC(C)SNCCCN(C)C.CC(C)SNCCN(C)C.CCCCNSC(C)C.CCCCNSC(C)C.CCCNSC(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.
What is the InChIKey of CID 160666676?
The InChIKey is OROXTGBVZTZRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S.C9H22N2O2S.C9H14N2S.C9H13NS.C8H20N2S.C7H16N2O.2C7H18N2S.C7H11NS2.2C7H17NS.2C6H15NS.C5H11NOS.C5H13NS.C4H9OS.4C2H6.CH4.24H2O/c1-9(2)15(13,14)11-4-3-6-12-7-5-10-8-12;1-8(2)14(12,13)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;2*1-4-5-6-8-9-7(2)3;2*1-4-5-7-8-6(2)3;1-4(2)8-6-5(3)7;1-4-6-7-5(2)3;1-4(2)6(3)5;4*1-2;;;;;;;;;;;;;;;;;;;;;;;;;/h5,7-9,11H,3-4,6H2,1-2H3;8-10,12-13H,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;2*7-8H,4-6H2,1-3H3;2*6-7H,4-5H2,1-3H3;4H,1-3H3,(H,6,7);5-6H,4H2,1-3H3;4H,3H2,1-2H3;4*1-2H3;1H4;24*1H2/q;;;;;;;;;;;;;;;-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 160666676?
CID 160666676 has a molecular weight of 3109.11 g/mol, XLogP of 11.49, 62 rotatable bonds, 15 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160666676 is sourced from PubChem (CID 160666676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).