CID 162001250

C34H45Br2ClN6O4 — CID 162001250

IUPAC—
SMILESCNO.COC1CCC2(CC1)Cc1ccc(Br)cc1/C2=N\C#N.COC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(N)N(C)O1.Cl
InChIInChI=1S/C17H22BrN3O2.C16H17BrN2O.CH5NO.ClH/c1-21-15(19)20-17(23-21)14-9-12(18)4-3-11(14)10-16(17)7-5-13(22-2)6-8-16;1-20-13-4-6-16(7-5-13)9-11-2-3-12(17)8-14(11)15(16)19-10-18;1-2-3;/h3-4,9,13H,5-8,10H2,1-2H3,(H2,19,20);2-3,8,13H,4-7,9H2,1H3;2-3H,1H3;1H/b;19-15+;;
InChIKeyXEEFUUPATDONRR-PSMOYKRZSA-N
MW797.03 g/mol
LogP6.79
Rot. Bonds2

About CID 162001250

CID 162001250 (PubChem CID 162001250) has the molecular formula C34H45Br2ClN6O4 and a molecular weight of 797.03 g/mol.

Molecular Properties

Compound NameCID 162001250
PubChem CID162001250
Molecular FormulaC34H45Br2ClN6O4
Molecular Weight797.03 g/mol
Exact Mass794.16
IUPAC Name—
SMILESCNO.COC1CCC2(CC1)Cc1ccc(Br)cc1/C2=N\C#N.COC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(N)N(C)O1.Cl
InChIInChI=1S/C17H22BrN3O2.C16H17BrN2O.CH5NO.ClH/c1-21-15(19)20-17(23-21)14-9-12(18)4-3-11(14)10-16(17)7-5-13(22-2)6-8-16;1-20-13-4-6-16(7-5-13)9-11-2-3-12(17)8-14(11)15(16)19-10-18;1-2-3;/h3-4,9,13H,5-8,10H2,1-2H3,(H2,19,20);2-3,8,13H,4-7,9H2,1H3;2-3H,1H3;1H/b;19-15+;;
InChIKeyXEEFUUPATDONRR-PSMOYKRZSA-N
XLogP6.79
TPSA137.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.03
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 162001250?
The IUPAC name of CID 162001250 (CID 162001250) is not available.
What is the SMILES notation for CID 162001250?
The canonical SMILES for CID 162001250 is CNO.COC1CCC2(CC1)Cc1ccc(Br)cc1/C2=N\C#N.COC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(N)N(C)O1.Cl.
What is the InChIKey of CID 162001250?
The InChIKey is XEEFUUPATDONRR-PSMOYKRZSA-N. The full InChI is InChI=1S/C17H22BrN3O2.C16H17BrN2O.CH5NO.ClH/c1-21-15(19)20-17(23-21)14-9-12(18)4-3-11(14)10-16(17)7-5-13(22-2)6-8-16;1-20-13-4-6-16(7-5-13)9-11-2-3-12(17)8-14(11)15(16)19-10-18;1-2-3;/h3-4,9,13H,5-8,10H2,1-2H3,(H2,19,20);2-3,8,13H,4-7,9H2,1H3;2-3H,1H3;1H/b;19-15+;;.
What are the key properties of CID 162001250?
CID 162001250 has a molecular weight of 797.03 g/mol, XLogP of 6.79, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162001250 is sourced from PubChem (CID 162001250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).