CID 158253817

C114H136Cl17KN29Na2O26PS2 — CID 158253817

IUPAC—
SMILESCC(=O)Nc1cc(C)c(Cl)cc1[N+](=O)[O-].CC(=O)Nc1ccc(Cl)c(C)c1.CC(=O)OC(C)=O.CCOC(=O)C(C)=O.CCOC(OCC)OCC.CN1CCNCC1.Cc1cc(N)c(N)cc1Cl.Cc1cc(N)c([N+](=O)[O-])cc1Cl.Cc1cc(N)ccc1Cl.Cc1cc2c(cc1Cl)NC(=O)C(=O)C2.Cc1cc2c(cc1Cl)nc(Cl)c1nncn12.Cc1cc2c(cc1Cl)nc(N1CCN(C)CC1)c1nncn12.Cc1cc2nc(CN)c(Cl)nc2cc1Cl.Cc1cc2nc(Cl)c(Cl)nc2cc1Cl.NN.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])O.[K+].[Na][Na].[OH-]
InChIInChI=1S/C15H17ClN6.C10H6Cl2N4.C10H9Cl2N3.C10H8ClNO2.C9H5Cl3N2.C9H9ClN2O3.C9H10ClNO.C7H7ClN2O2.C7H9ClN2.C7H8ClN.C7H16O3.C5H12N2.C5H8O3.C4H6O3.Cl3OP.K.H4N2.HNO3.2Na.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;1-5-2-8-7(3-6(5)11)14-9(12)10-15-13-4-16(8)10;1-5-2-7-8(3-6(5)11)15-10(12)9(4-13)14-7;1-5-2-6-3-9(13)10(14)12-8(6)4-7(5)11;1-4-2-6-7(3-5(4)10)14-9(12)8(11)13-6;1-5-3-8(11-6(2)13)9(12(14)15)4-7(5)10;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;1-7-4-2-6-3-5-7;1-3-8-5(7)4(2)6;1-3(5)7-4(2)6;1-5(2,3)4;;1-2;2-1(3)4;;;1-5(2)6(3)4;/h7-9H,3-6H2,1-2H3;2-4H,1H3;2-3H,4,13H2,1H3;2,4H,3H2,1H3,(H,12,14);2-3H,1H3;3-4H,1-2H3,(H,11,13);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;6H,2-5H2,1H3;3H2,1-2H3;1-2H3;;;1-2H2;(H,2,3,4);;;;1H2/q;;;;;;;;;;;;;;;+1;;;;;;/p-1
InChIKeyUJLYWBPZGCTMDH-UHFFFAOYSA-M
MW3111.41 g/mol
LogP21.64
Rot. Bonds14

About CID 158253817

CID 158253817 (PubChem CID 158253817) has the molecular formula C114H136Cl17KN29Na2O26PS2 and a molecular weight of 3111.41 g/mol.

Molecular Properties

Compound NameCID 158253817
PubChem CID158253817
Molecular FormulaC114H136Cl17KN29Na2O26PS2
Molecular Weight3111.41 g/mol
Exact Mass3101.35
IUPAC Name—
SMILESCC(=O)Nc1cc(C)c(Cl)cc1[N+](=O)[O-].CC(=O)Nc1ccc(Cl)c(C)c1.CC(=O)OC(C)=O.CCOC(=O)C(C)=O.CCOC(OCC)OCC.CN1CCNCC1.Cc1cc(N)c(N)cc1Cl.Cc1cc(N)c([N+](=O)[O-])cc1Cl.Cc1cc(N)ccc1Cl.Cc1cc2c(cc1Cl)NC(=O)C(=O)C2.Cc1cc2c(cc1Cl)nc(Cl)c1nncn12.Cc1cc2c(cc1Cl)nc(N1CCN(C)CC1)c1nncn12.Cc1cc2nc(CN)c(Cl)nc2cc1Cl.Cc1cc2nc(Cl)c(Cl)nc2cc1Cl.NN.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])O.[K+].[Na][Na].[OH-]
InChIInChI=1S/C15H17ClN6.C10H6Cl2N4.C10H9Cl2N3.C10H8ClNO2.C9H5Cl3N2.C9H9ClN2O3.C9H10ClNO.C7H7ClN2O2.C7H9ClN2.C7H8ClN.C7H16O3.C5H12N2.C5H8O3.C4H6O3.Cl3OP.K.H4N2.HNO3.2Na.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;1-5-2-8-7(3-6(5)11)14-9(12)10-15-13-4-16(8)10;1-5-2-7-8(3-6(5)11)15-10(12)9(4-13)14-7;1-5-2-6-3-9(13)10(14)12-8(6)4-7(5)11;1-4-2-6-7(3-5(4)10)14-9(12)8(11)13-6;1-5-3-8(11-6(2)13)9(12(14)15)4-7(5)10;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;1-7-4-2-6-3-5-7;1-3-8-5(7)4(2)6;1-3(5)7-4(2)6;1-5(2,3)4;;1-2;2-1(3)4;;;1-5(2)6(3)4;/h7-9H,3-6H2,1-2H3;2-4H,1H3;2-3H,4,13H2,1H3;2,4H,3H2,1H3,(H,12,14);2-3H,1H3;3-4H,1-2H3,(H,11,13);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;6H,2-5H2,1H3;3H2,1-2H3;1-2H3;;;1-2H2;(H,2,3,4);;;;1H2/q;;;;;;;;;;;;;;;+1;;;;;;/p-1
InChIKeyUJLYWBPZGCTMDH-UHFFFAOYSA-M
XLogP21.64
TPSA825.41 Ų
H-Bond Donors12
H-Bond Acceptors48
Rotatable Bonds14
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003111.41
LogP ≤ 521.64
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158253817?
The IUPAC name of CID 158253817 (CID 158253817) is not available.
What is the SMILES notation for CID 158253817?
The canonical SMILES for CID 158253817 is CC(=O)Nc1cc(C)c(Cl)cc1[N+](=O)[O-].CC(=O)Nc1ccc(Cl)c(C)c1.CC(=O)OC(C)=O.CCOC(=O)C(C)=O.CCOC(OCC)OCC.CN1CCNCC1.Cc1cc(N)c(N)cc1Cl.Cc1cc(N)c([N+](=O)[O-])cc1Cl.Cc1cc(N)ccc1Cl.Cc1cc2c(cc1Cl)NC(=O)C(=O)C2.Cc1cc2c(cc1Cl)nc(Cl)c1nncn12.Cc1cc2c(cc1Cl)nc(N1CCN(C)CC1)c1nncn12.Cc1cc2nc(CN)c(Cl)nc2cc1Cl.Cc1cc2nc(Cl)c(Cl)nc2cc1Cl.NN.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])O.[K+].[Na][Na].[OH-].
What is the InChIKey of CID 158253817?
The InChIKey is UJLYWBPZGCTMDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17ClN6.C10H6Cl2N4.C10H9Cl2N3.C10H8ClNO2.C9H5Cl3N2.C9H9ClN2O3.C9H10ClNO.C7H7ClN2O2.C7H9ClN2.C7H8ClN.C7H16O3.C5H12N2.C5H8O3.C4H6O3.Cl3OP.K.H4N2.HNO3.2Na.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;1-5-2-8-7(3-6(5)11)14-9(12)10-15-13-4-16(8)10;1-5-2-7-8(3-6(5)11)15-10(12)9(4-13)14-7;1-5-2-6-3-9(13)10(14)12-8(6)4-7(5)11;1-4-2-6-7(3-5(4)10)14-9(12)8(11)13-6;1-5-3-8(11-6(2)13)9(12(14)15)4-7(5)10;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;1-7-4-2-6-3-5-7;1-3-8-5(7)4(2)6;1-3(5)7-4(2)6;1-5(2,3)4;;1-2;2-1(3)4;;;1-5(2)6(3)4;/h7-9H,3-6H2,1-2H3;2-4H,1H3;2-3H,4,13H2,1H3;2,4H,3H2,1H3,(H,12,14);2-3H,1H3;3-4H,1-2H3,(H,11,13);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;6H,2-5H2,1H3;3H2,1-2H3;1-2H3;;;1-2H2;(H,2,3,4);;;;1H2/q;;;;;;;;;;;;;;;+1;;;;;;/p-1.
What are the key properties of CID 158253817?
CID 158253817 has a molecular weight of 3111.41 g/mol, XLogP of 21.64, 14 rotatable bonds, 12 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158253817 is sourced from PubChem (CID 158253817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).