CID 158080618

C32H40BBrF6K2N4O8 — CID 158080618

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccc(C(F)(F)F)cc2)CC1.O=C(NCCBr)c1ccc(C(F)(F)F)cc1.O=CO[O-].[B]C(C)=O.[H-].[K+].[K+]
InChIInChI=1S/C19H26F3N3O3.C10H9BrF3NO.C2H3BO.CH2O3.2K.H/c1-18(2,3)28-17(27)25-12-10-24(11-13-25)9-8-23-16(26)14-4-6-15(7-5-14)19(20,21)22;11-5-6-15-9(16)7-1-3-8(4-2-7)10(12,13)14;1-2(3)4;2-1-4-3;;;/h4-7H,8-13H2,1-3H3,(H,23,26);1-4H,5-6H2,(H,15,16);1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyDZWGDBUMFXHVDL-UHFFFAOYSA-M
MW891.59 g/mol
LogP-1.93
Rot. Bonds8

About CID 158080618

CID 158080618 (PubChem CID 158080618) has the molecular formula C32H40BBrF6K2N4O8 and a molecular weight of 891.59 g/mol.

Molecular Properties

Compound NameCID 158080618
PubChem CID158080618
Molecular FormulaC32H40BBrF6K2N4O8
Molecular Weight891.59 g/mol
Exact Mass890.13
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccc(C(F)(F)F)cc2)CC1.O=C(NCCBr)c1ccc(C(F)(F)F)cc1.O=CO[O-].[B]C(C)=O.[H-].[K+].[K+]
InChIInChI=1S/C19H26F3N3O3.C10H9BrF3NO.C2H3BO.CH2O3.2K.H/c1-18(2,3)28-17(27)25-12-10-24(11-13-25)9-8-23-16(26)14-4-6-15(7-5-14)19(20,21)22;11-5-6-15-9(16)7-1-3-8(4-2-7)10(12,13)14;1-2(3)4;2-1-4-3;;;/h4-7H,8-13H2,1-3H3,(H,23,26);1-4H,5-6H2,(H,15,16);1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyDZWGDBUMFXHVDL-UHFFFAOYSA-M
XLogP-1.93
TPSA157.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500891.59
LogP ≤ 5-1.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158080618?
The IUPAC name of CID 158080618 (CID 158080618) is not available.
What is the SMILES notation for CID 158080618?
The canonical SMILES for CID 158080618 is CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccc(C(F)(F)F)cc2)CC1.O=C(NCCBr)c1ccc(C(F)(F)F)cc1.O=CO[O-].[B]C(C)=O.[H-].[K+].[K+].
What is the InChIKey of CID 158080618?
The InChIKey is DZWGDBUMFXHVDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H26F3N3O3.C10H9BrF3NO.C2H3BO.CH2O3.2K.H/c1-18(2,3)28-17(27)25-12-10-24(11-13-25)9-8-23-16(26)14-4-6-15(7-5-14)19(20,21)22;11-5-6-15-9(16)7-1-3-8(4-2-7)10(12,13)14;1-2(3)4;2-1-4-3;;;/h4-7H,8-13H2,1-3H3,(H,23,26);1-4H,5-6H2,(H,15,16);1H3;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of CID 158080618?
CID 158080618 has a molecular weight of 891.59 g/mol, XLogP of -1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158080618 is sourced from PubChem (CID 158080618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).