CID 159124042

C103H155BCl2I2K2N19O20S3 — CID 159124042

About CID 159124042

CID 159124042 (PubChem CID 159124042) has the molecular formula C103H155BCl2I2K2N19O20S3 and a molecular weight of 2489.41 g/mol.

Molecular Properties

• Compound Name: CID 159124042
• PubChem CID: 159124042
• Molecular Formula: C103H155BCl2I2K2N19O20S3
• Molecular Weight: 2489.41 g/mol
• Exact Mass: 2486.77
• IUPAC Name: —
• SMILES: C.CCO.CN(C)CCO.CN(CCO)CCCN1C(=O)CCc2cc([N+](=O)[O-])ccc21.CN(CCO)CCCN1CCCc2cc(/N=C(\N)c3cccs3)ccc21.CN(CCO)CCCN1CCCc2cc(N)ccc21.CN(CCO)CCCN1CCCc2cc([N+](=O)[O-])ccc21.ClCCCI.I.O=C1CCc2cc([N+](=O)[O-])ccc2N1.O=C1CCc2cc([N+](=O)[O-])ccc2N1CCCCl.O=CO[O-].[B].[H-].[H]/N=C(\SC)c1cccs1.[K+].[K+]
• InChI: InChI=1S/C20H28N4OS.C15H21N3O4.C15H23N3O3.C15H25N3O.C12H13ClN2O3.C9H8N2O3.C6H7NS2.C4H11NO.C3H6ClI.C2H6O.CH2O3.CH4.B.HI.2K.H/c1-23(12-13-25)9-4-11-24-10-2-5-16-15-17(7-8-18(16)24)22-20(21)19-6-3-14-26-19;1-16(9-10-19)7-2-8-17-14-5-4-13(18(21)22)11-12(14)3-6-15(17)20;1-16(10-11-19)7-3-9-17-8-2-4-13-12-14(18(20)21)5-6-15(13)17;1-17(10-11-19)7-3-9-18-8-2-4-13-12-14(16)5-6-15(13)18;13-6-1-7-14-11-4-3-10(15(17)18)8-9(11)2-5-12(14)16;12-9-4-1-6-5-7(11(13)14)2-3-8(6)10-9;1-8-6(7)5-3-2-4-9-5;1-5(2)3-4-6;4-2-1-3-5;1-2-3;2-1-4-3;;;;;;/h3,6-8,14-15,25H,2,4-5,9-13H2,1H3,(H2,21,22);4-5,11,19H,2-3,6-10H2,1H3;5-6,12,19H,2-4,7-11H2,1H3;5-6,12,19H,2-4,7-11,16H2,1H3;3-4,8H,1-2,5-7H2;2-3,5H,1,4H2,(H,10,12);2-4,7H,1H3;6H,3-4H2,1-2H3;1-3H2;3H,2H2,1H3;1,3H;1H4;;1H;;;/q;;;;;;;;;;;;;;2*+1;-1/p-1/b;;;;;;7-6-
• InChIKey: ZKKMPQRZXWGIGD-XUMZGRQNSA-M
• XLogP: 8.47
• TPSA: 527.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 39
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2489.41
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159124042?

The IUPAC name of CID 159124042 (CID 159124042) is not available.

What is the SMILES notation for CID 159124042?

The canonical SMILES for CID 159124042 is C.CCO.CN(C)CCO.CN(CCO)CCCN1C(=O)CCc2cc([N+](=O)[O-])ccc21.CN(CCO)CCCN1CCCc2cc(/N=C(\N)c3cccs3)ccc21.CN(CCO)CCCN1CCCc2cc(N)ccc21.CN(CCO)CCCN1CCCc2cc([N+](=O)[O-])ccc21.ClCCCI.I.O=C1CCc2cc([N+](=O)[O-])ccc2N1.O=C1CCc2cc([N+](=O)[O-])ccc2N1CCCCl.O=CO[O-].[B].[H-].[H]/N=C(\SC)c1cccs1.[K+].[K+].

What is the InChIKey of CID 159124042?

The InChIKey is ZKKMPQRZXWGIGD-XUMZGRQNSA-M. The full InChI is InChI=1S/C20H28N4OS.C15H21N3O4.C15H23N3O3.C15H25N3O.C12H13ClN2O3.C9H8N2O3.C6H7NS2.C4H11NO.C3H6ClI.C2H6O.CH2O3.CH4.B.HI.2K.H/c1-23(12-13-25)9-4-11-24-10-2-5-16-15-17(7-8-18(16)24)22-20(21)19-6-3-14-26-19;1-16(9-10-19)7-2-8-17-14-5-4-13(18(21)22)11-12(14)3-6-15(17)20;1-16(10-11-19)7-3-9-17-8-2-4-13-12-14(18(20)21)5-6-15(13)17;1-17(10-11-19)7-3-9-18-8-2-4-13-12-14(16)5-6-15(13)18;13-6-1-7-14-11-4-3-10(15(17)18)8-9(11)2-5-12(14)16;12-9-4-1-6-5-7(11(13)14)2-3-8(6)10-9;1-8-6(7)5-3-2-4-9-5;1-5(2)3-4-6;4-2-1-3-5;1-2-3;2-1-4-3;;;;;;/h3,6-8,14-15,25H,2,4-5,9-13H2,1H3,(H2,21,22);4-5,11,19H,2-3,6-10H2,1H3;5-6,12,19H,2-4,7-11H2,1H3;5-6,12,19H,2-4,7-11,16H2,1H3;3-4,8H,1-2,5-7H2;2-3,5H,1,4H2,(H,10,12);2-4,7H,1H3;6H,3-4H2,1-2H3;1-3H2;3H,2H2,1H3;1,3H;1H4;;1H;;;/q;;;;;;;;;;;;;;2*+1;-1/p-1/b;;;;;;7-6-;;;;;;;;;;.

What are the key properties of CID 159124042?

CID 159124042 has a molecular weight of 2489.41 g/mol, XLogP of 8.47, 39 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159124042 is sourced from PubChem (CID 159124042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).