CID 162239346

C157H210BBr2Cl4F8N13NaO24 — CID 162239346

IUPAC—

SMILESCC(C)(C)OC(=O)N(CCCl)CCCl.CC(C)(C)OC(=O)N1CCC(CO)(c2ccc(C(F)F)cc2)CC1.CO.COC1(c2ccc(C(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.Cl.ClCc1ccc(Br)cc1.OCC1(c2ccc(C(F)F)cc2)CCCCC1.[B].[C-]#[N+]C1(c2ccc(Br)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccc(C(=O)OC)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccc(C(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccc(C=O)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccc(CO)cc2)CCN(C(=O)OC(C)(C)C)CC1.[H-].[Na+]

InChIInChI=1S/C19H24N2O4.C18H22F2N2O2.2C18H25F2NO3.C18H24N2O3.C18H22N2O3.C17H21BrN2O2.C14H18F2O.C9H17Cl2NO2.C7H6BrCl.CH4O.B.ClH.Na.H/c1-18(2,3)25-17(23)21-12-10-19(20-4,11-13-21)15-8-6-14(7-9-15)16(22)24-5;1-17(2,3)24-16(23)22-11-9-18(21-4,10-12-22)14-7-5-13(6-8-14)15(19)20;1-17(2,3)24-16(22)21-11-9-18(23-4,10-12-21)14-7-5-13(6-8-14)15(19)20;1-17(2,3)24-16(23)21-10-8-18(12-22,9-11-21)14-6-4-13(5-7-14)15(19)20;2*1-17(2,3)23-16(22)20-11-9-18(19-4,10-12-20)15-7-5-14(13-21)6-8-15;1-16(2,3)22-15(21)20-11-9-17(19-4,10-12-20)13-5-7-14(18)8-6-13;15-13(16)11-4-6-12(7-5-11)14(10-17)8-2-1-3-9-14;1-9(2,3)14-8(13)12(6-4-10)7-5-11;8-7-3-1-6(5-9)2-4-7;1-2;;;;/h6-9H,10-13H2,1-3,5H3;5-8,15H,9-12H2,1-3H3;5-8,15H,9-12H2,1-4H3;4-7,15,22H,8-12H2,1-3H3;5-8,21H,9-13H2,1-3H3;5-8,13H,9-12H2,1-3H3;5-8H,9-12H2,1-3H3;4-7,13,17H,1-3,8-10H2;4-7H2,1-3H3;1-4H,5H2;2H,1H3;;1H;;/q;;;;;;;;;;;;;+1;-1

InChIKeyZIBFRDOPOIRJTC-UHFFFAOYSA-N

MW3150.88 g/mol

LogP34.81

Rot. Bonds23

About CID 162239346

CID 162239346 (PubChem CID 162239346) has the molecular formula C157H210BBr2Cl4F8N13NaO24 and a molecular weight of 3150.88 g/mol.

Molecular Properties

Compound Name	CID 162239346
PubChem CID	162239346
Molecular Formula	C157H210BBr2Cl4F8N13NaO24
Molecular Weight	3150.88 g/mol
Exact Mass	3145.26
IUPAC Name	—
SMILES	CC(C)(C)OC(=O)N(CCCl)CCCl.CC(C)(C)OC(=O)N1CCC(CO)(c2ccc(C(F)F)cc2)CC1.CO.COC1(c2ccc(C(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.Cl.ClCc1ccc(Br)cc1.OCC1(c2ccc(C(F)F)cc2)CCCCC1.[B].[C-]#[N+]C1(c2ccc(Br)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccc(C(=O)OC)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccc(C(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccc(C=O)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccc(CO)cc2)CCN(C(=O)OC(C)(C)C)CC1.[H-].[Na+]
InChI	InChI=1S/C19H24N2O4.C18H22F2N2O2.2C18H25F2NO3.C18H24N2O3.C18H22N2O3.C17H21BrN2O2.C14H18F2O.C9H17Cl2NO2.C7H6BrCl.CH4O.B.ClH.Na.H/c1-18(2,3)25-17(23)21-12-10-19(20-4,11-13-21)15-8-6-14(7-9-15)16(22)24-5;1-17(2,3)24-16(23)22-11-9-18(21-4,10-12-22)14-7-5-13(6-8-14)15(19)20;1-17(2,3)24-16(22)21-11-9-18(23-4,10-12-21)14-7-5-13(6-8-14)15(19)20;1-17(2,3)24-16(23)21-10-8-18(12-22,9-11-21)14-6-4-13(5-7-14)15(19)20;2*1-17(2,3)23-16(22)20-11-9-18(19-4,10-12-20)15-7-5-14(13-21)6-8-15;1-16(2,3)22-15(21)20-11-9-17(19-4,10-12-20)13-5-7-14(18)8-6-13;15-13(16)11-4-6-12(7-5-11)14(10-17)8-2-1-3-9-14;1-9(2,3)14-8(13)12(6-4-10)7-5-11;8-7-3-1-6(5-9)2-4-7;1-2;;;;/h6-9H,10-13H2,1-3,5H3;5-8,15H,9-12H2,1-3H3;5-8,15H,9-12H2,1-4H3;4-7,15,22H,8-12H2,1-3H3;5-8,21H,9-13H2,1-3H3;5-8,13H,9-12H2,1-3H3;5-8H,9-12H2,1-3H3;4-7,13,17H,1-3,8-10H2;4-7H2,1-3H3;1-4H,5H2;2H,1H3;;1H;;/q;;;;;;;;;;;;;+1;-1
InChIKey	ZIBFRDOPOIRJTC-UHFFFAOYSA-N
XLogP	34.81
TPSA	391.64 Å²
H-Bond Donors	4
H-Bond Acceptors	24
Rotatable Bonds	23
Heavy Atoms	210
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3150.88
LogP ≤ 5	34.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 162239346?

The IUPAC name of CID 162239346 (CID 162239346) is not available.

What is the SMILES notation for CID 162239346?

The canonical SMILES for CID 162239346 is CC(C)(C)OC(=O)N(CCCl)CCCl.CC(C)(C)OC(=O)N1CCC(CO)(c2ccc(C(F)F)cc2)CC1.CO.COC1(c2ccc(C(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.Cl.ClCc1ccc(Br)cc1.OCC1(c2ccc(C(F)F)cc2)CCCCC1.[B].[C-]#[N+]C1(c2ccc(Br)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccc(C(=O)OC)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccc(C(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccc(C=O)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]C1(c2ccc(CO)cc2)CCN(C(=O)OC(C)(C)C)CC1.[H-].[Na+].

What is the InChIKey of CID 162239346?

The InChIKey is ZIBFRDOPOIRJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4.C18H22F2N2O2.2C18H25F2NO3.C18H24N2O3.C18H22N2O3.C17H21BrN2O2.C14H18F2O.C9H17Cl2NO2.C7H6BrCl.CH4O.B.ClH.Na.H/c1-18(2,3)25-17(23)21-12-10-19(20-4,11-13-21)15-8-6-14(7-9-15)16(22)24-5;1-17(2,3)24-16(23)22-11-9-18(21-4,10-12-22)14-7-5-13(6-8-14)15(19)20;1-17(2,3)24-16(22)21-11-9-18(23-4,10-12-21)14-7-5-13(6-8-14)15(19)20;1-17(2,3)24-16(23)21-10-8-18(12-22,9-11-21)14-6-4-13(5-7-14)15(19)20;2*1-17(2,3)23-16(22)20-11-9-18(19-4,10-12-20)15-7-5-14(13-21)6-8-15;1-16(2,3)22-15(21)20-11-9-17(19-4,10-12-20)13-5-7-14(18)8-6-13;15-13(16)11-4-6-12(7-5-11)14(10-17)8-2-1-3-9-14;1-9(2,3)14-8(13)12(6-4-10)7-5-11;8-7-3-1-6(5-9)2-4-7;1-2;;;;/h6-9H,10-13H2,1-3,5H3;5-8,15H,9-12H2,1-3H3;5-8,15H,9-12H2,1-4H3;4-7,15,22H,8-12H2,1-3H3;5-8,21H,9-13H2,1-3H3;5-8,13H,9-12H2,1-3H3;5-8H,9-12H2,1-3H3;4-7,13,17H,1-3,8-10H2;4-7H2,1-3H3;1-4H,5H2;2H,1H3;;1H;;/q;;;;;;;;;;;;;+1;-1.

What are the key properties of CID 162239346?

CID 162239346 has a molecular weight of 3150.88 g/mol, XLogP of 34.81, 23 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162239346 is sourced from PubChem (CID 162239346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).