CID 162031299

C122H159Cl6F10KN33Na2O27PS2 — CID 162031299

IUPAC—
SMILESCC(=O)Nc1cc(C)c(F)cc1[N+](=O)[O-].CC(=O)Nc1ccc(F)c(C)c1.CC(=O)OC(C)=O.CCOC(=O)C(=O)OCC.CCOC(OCC)OCC.CN1CCNCC1.Cc1cc(N)c(N)cc1F.Cc1cc(N)c([N+](=O)[O-])cc1F.Cc1cc(N)ccc1F.Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1F.Cc1cc2c(cc1F)nc(N1CCN(C)CC1)c1nncn12.Cc1cc2nc(Cl)c(Cl)nc2cc1F.Cc1cc2nc(Cl)c(N3CCN(C)CC3)nc2cc1F.Cc1cc2nc(NN)c(N3CCN(C)CC3)nc2cc1F.NN.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.ONOO.[K+].[Na][Na].[OH-]
InChIInChI=1S/C15H17FN6.C14H16ClFN4.C14H19FN6.C9H5Cl2FN2.C9H9FN2O3.C9H7FN2O2.C9H10FNO.C7H7FN2O2.C7H9FN2.C7H8FN.C7H16O3.C6H10O4.C5H12N2.C4H6O3.Cl3OP.K.H4N2.H3NO3.2Na.O4S2.H2O/c1-10-7-13-12(8-11(10)16)18-14(15-19-17-9-22(13)15)21-5-3-20(2)4-6-21;1-9-7-11-12(8-10(9)16)18-14(13(15)17-11)20-5-3-19(2)4-6-20;1-9-7-11-12(8-10(9)15)18-14(13(17-11)19-16)21-5-3-20(2)4-6-21;1-4-2-6-7(3-5(4)12)14-9(11)8(10)13-6;1-5-3-8(11-6(2)13)9(12(14)15)4-7(5)10;1-4-2-6-7(3-5(4)10)12-9(14)8(13)11-6;1-6-5-8(11-7(2)12)3-4-9(6)10;1-4-2-6(9)7(10(11)12)3-5(4)8;1-4-2-6(9)7(10)3-5(4)8;1-5-4-6(9)2-3-7(5)8;1-4-8-7(9-5-2)10-6-3;1-3-9-5(7)6(8)10-4-2;1-7-4-2-6-3-5-7;1-3(5)7-4(2)6;1-5(2,3)4;;1-2;2-1-4-3;;;1-5(2)6(3)4;/h7-9H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3;7-8H,3-6,16H2,1-2H3,(H,17,19);2-3H,1H3;3-4H,1-2H3,(H,11,13);2-3H,1H3,(H,11,13)(H,12,14);3-5H,1-2H3,(H,11,12);2-3H,9H2,1H3;2-3H,9-10H2,1H3;2-4H,9H2,1H3;7H,4-6H2,1-3H3;3-4H2,1-2H3;6H,2-5H2,1H3;1-2H3;;;1-2H2;1-3H;;;;1H2/q;;;;;;;;;;;;;;;+1;;;;;;/p-1
InChIKeyYWBBOOYMNNCKNU-UHFFFAOYSA-M
MW3102.70 g/mol
LogP14.69
Rot. Bonds17

About CID 162031299

CID 162031299 (PubChem CID 162031299) has the molecular formula C122H159Cl6F10KN33Na2O27PS2 and a molecular weight of 3102.70 g/mol.

Molecular Properties

Compound NameCID 162031299
PubChem CID162031299
Molecular FormulaC122H159Cl6F10KN33Na2O27PS2
Molecular Weight3102.70 g/mol
Exact Mass3097.87
IUPAC Name—
SMILESCC(=O)Nc1cc(C)c(F)cc1[N+](=O)[O-].CC(=O)Nc1ccc(F)c(C)c1.CC(=O)OC(C)=O.CCOC(=O)C(=O)OCC.CCOC(OCC)OCC.CN1CCNCC1.Cc1cc(N)c(N)cc1F.Cc1cc(N)c([N+](=O)[O-])cc1F.Cc1cc(N)ccc1F.Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1F.Cc1cc2c(cc1F)nc(N1CCN(C)CC1)c1nncn12.Cc1cc2nc(Cl)c(Cl)nc2cc1F.Cc1cc2nc(Cl)c(N3CCN(C)CC3)nc2cc1F.Cc1cc2nc(NN)c(N3CCN(C)CC3)nc2cc1F.NN.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.ONOO.[K+].[Na][Na].[OH-]
InChIInChI=1S/C15H17FN6.C14H16ClFN4.C14H19FN6.C9H5Cl2FN2.C9H9FN2O3.C9H7FN2O2.C9H10FNO.C7H7FN2O2.C7H9FN2.C7H8FN.C7H16O3.C6H10O4.C5H12N2.C4H6O3.Cl3OP.K.H4N2.H3NO3.2Na.O4S2.H2O/c1-10-7-13-12(8-11(10)16)18-14(15-19-17-9-22(13)15)21-5-3-20(2)4-6-21;1-9-7-11-12(8-10(9)16)18-14(13(15)17-11)20-5-3-19(2)4-6-20;1-9-7-11-12(8-10(9)15)18-14(13(17-11)19-16)21-5-3-20(2)4-6-21;1-4-2-6-7(3-5(4)12)14-9(11)8(10)13-6;1-5-3-8(11-6(2)13)9(12(14)15)4-7(5)10;1-4-2-6-7(3-5(4)10)12-9(14)8(13)11-6;1-6-5-8(11-7(2)12)3-4-9(6)10;1-4-2-6(9)7(10(11)12)3-5(4)8;1-4-2-6(9)7(10)3-5(4)8;1-5-4-6(9)2-3-7(5)8;1-4-8-7(9-5-2)10-6-3;1-3-9-5(7)6(8)10-4-2;1-7-4-2-6-3-5-7;1-3(5)7-4(2)6;1-5(2,3)4;;1-2;2-1-4-3;;;1-5(2)6(3)4;/h7-9H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3;7-8H,3-6,16H2,1-2H3,(H,17,19);2-3H,1H3;3-4H,1-2H3,(H,11,13);2-3H,1H3,(H,11,13)(H,12,14);3-5H,1-2H3,(H,11,12);2-3H,9H2,1H3;2-3H,9-10H2,1H3;2-4H,9H2,1H3;7H,4-6H2,1-3H3;3-4H2,1-2H3;6H,2-5H2,1H3;1-2H3;;;1-2H2;1-3H;;;;1H2/q;;;;;;;;;;;;;;;+1;;;;;;/p-1
InChIKeyYWBBOOYMNNCKNU-UHFFFAOYSA-M
XLogP14.69
TPSA860.23 Ų
H-Bond Donors16
H-Bond Acceptors54
Rotatable Bonds17
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003102.70
LogP ≤ 514.69
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162031299?
The IUPAC name of CID 162031299 (CID 162031299) is not available.
What is the SMILES notation for CID 162031299?
The canonical SMILES for CID 162031299 is CC(=O)Nc1cc(C)c(F)cc1[N+](=O)[O-].CC(=O)Nc1ccc(F)c(C)c1.CC(=O)OC(C)=O.CCOC(=O)C(=O)OCC.CCOC(OCC)OCC.CN1CCNCC1.Cc1cc(N)c(N)cc1F.Cc1cc(N)c([N+](=O)[O-])cc1F.Cc1cc(N)ccc1F.Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1F.Cc1cc2c(cc1F)nc(N1CCN(C)CC1)c1nncn12.Cc1cc2nc(Cl)c(Cl)nc2cc1F.Cc1cc2nc(Cl)c(N3CCN(C)CC3)nc2cc1F.Cc1cc2nc(NN)c(N3CCN(C)CC3)nc2cc1F.NN.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.ONOO.[K+].[Na][Na].[OH-].
What is the InChIKey of CID 162031299?
The InChIKey is YWBBOOYMNNCKNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17FN6.C14H16ClFN4.C14H19FN6.C9H5Cl2FN2.C9H9FN2O3.C9H7FN2O2.C9H10FNO.C7H7FN2O2.C7H9FN2.C7H8FN.C7H16O3.C6H10O4.C5H12N2.C4H6O3.Cl3OP.K.H4N2.H3NO3.2Na.O4S2.H2O/c1-10-7-13-12(8-11(10)16)18-14(15-19-17-9-22(13)15)21-5-3-20(2)4-6-21;1-9-7-11-12(8-10(9)16)18-14(13(15)17-11)20-5-3-19(2)4-6-20;1-9-7-11-12(8-10(9)15)18-14(13(17-11)19-16)21-5-3-20(2)4-6-21;1-4-2-6-7(3-5(4)12)14-9(11)8(10)13-6;1-5-3-8(11-6(2)13)9(12(14)15)4-7(5)10;1-4-2-6-7(3-5(4)10)12-9(14)8(13)11-6;1-6-5-8(11-7(2)12)3-4-9(6)10;1-4-2-6(9)7(10(11)12)3-5(4)8;1-4-2-6(9)7(10)3-5(4)8;1-5-4-6(9)2-3-7(5)8;1-4-8-7(9-5-2)10-6-3;1-3-9-5(7)6(8)10-4-2;1-7-4-2-6-3-5-7;1-3(5)7-4(2)6;1-5(2,3)4;;1-2;2-1-4-3;;;1-5(2)6(3)4;/h7-9H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3;7-8H,3-6,16H2,1-2H3,(H,17,19);2-3H,1H3;3-4H,1-2H3,(H,11,13);2-3H,1H3,(H,11,13)(H,12,14);3-5H,1-2H3,(H,11,12);2-3H,9H2,1H3;2-3H,9-10H2,1H3;2-4H,9H2,1H3;7H,4-6H2,1-3H3;3-4H2,1-2H3;6H,2-5H2,1H3;1-2H3;;;1-2H2;1-3H;;;;1H2/q;;;;;;;;;;;;;;;+1;;;;;;/p-1.
What are the key properties of CID 162031299?
CID 162031299 has a molecular weight of 3102.70 g/mol, XLogP of 14.69, 17 rotatable bonds, 16 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162031299 is sourced from PubChem (CID 162031299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).