sodium;benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;oxido formate

C25H34ClN4NaO5 — CID 159312725

IUPACsodium;benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;oxido formate
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1.C[C@@H]1CNCCN1.O=C(Cl)c1ccccc1.O=CO[O-].[Na+]
InChIInChI=1S/C12H16N2O.C7H5ClO.C5H12N2.CH2O3.Na/c1-10-9-14(8-7-13-10)12(15)11-5-3-2-4-6-11;8-7(9)6-4-2-1-3-5-6;1-5-4-6-2-3-7-5;2-1-4-3;/h2-6,10,13H,7-9H2,1H3;1-5H;5-7H,2-4H2,1H3;1,3H;/q;;;;+1/p-1/t10-;;5-;;/m1.1../s1
InChIKeyLCTFYFZCPMWVNX-HRXQNVAMSA-M
MW529.01 g/mol
LogP-1.81
Rot. Bonds3

About sodium;benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;oxido formate

sodium;benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;oxido formate (PubChem CID 159312725) has the molecular formula C25H34ClN4NaO5 and a molecular weight of 529.01 g/mol. Its IUPAC name is sodium;benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;oxido formate.

Molecular Properties

Compound Namesodium;benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;oxido formate
PubChem CID159312725
Molecular FormulaC25H34ClN4NaO5
Molecular Weight529.01 g/mol
Exact Mass528.21
IUPAC Namesodium;benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;oxido formate
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1.C[C@@H]1CNCCN1.O=C(Cl)c1ccccc1.O=CO[O-].[Na+]
InChIInChI=1S/C12H16N2O.C7H5ClO.C5H12N2.CH2O3.Na/c1-10-9-14(8-7-13-10)12(15)11-5-3-2-4-6-11;8-7(9)6-4-2-1-3-5-6;1-5-4-6-2-3-7-5;2-1-4-3;/h2-6,10,13H,7-9H2,1H3;1-5H;5-7H,2-4H2,1H3;1,3H;/q;;;;+1/p-1/t10-;;5-;;/m1.1../s1
InChIKeyLCTFYFZCPMWVNX-HRXQNVAMSA-M
XLogP-1.81
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.01
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone
CID 159736559
potassium;sodium;benzoyl chloride;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;oxido formate;2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetate;1H-pyrrolo[2,3-b]pyridine
CID 157055180
methyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate
CID 176515178
benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone
CID 161118548
(4-methoxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427852
(2-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427998
phenyl-(3-phenylpiperazin-1-yl)methanone
CID 82246904
1-[4-(3-methylpiperazine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 119576231
(3-hydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426598
(3-nitropiperazin-1-yl)-phenylmethanone
CID 141084089
ethane;phenyl(piperazin-1-yl)methanone
CID 91566193
(4-ethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426419

Frequently Asked Questions

What is the IUPAC name of sodium;benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;oxido formate?
The IUPAC name of sodium;benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;oxido formate (CID 159312725) is sodium;benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;oxido formate.
What is the SMILES notation for sodium;benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;oxido formate?
The canonical SMILES for sodium;benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;oxido formate is C[C@@H]1CN(C(=O)c2ccccc2)CCN1.C[C@@H]1CNCCN1.O=C(Cl)c1ccccc1.O=CO[O-].[Na+].
What is the InChIKey of sodium;benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;oxido formate?
The InChIKey is LCTFYFZCPMWVNX-HRXQNVAMSA-M. The full InChI is InChI=1S/C12H16N2O.C7H5ClO.C5H12N2.CH2O3.Na/c1-10-9-14(8-7-13-10)12(15)11-5-3-2-4-6-11;8-7(9)6-4-2-1-3-5-6;1-5-4-6-2-3-7-5;2-1-4-3;/h2-6,10,13H,7-9H2,1H3;1-5H;5-7H,2-4H2,1H3;1,3H;/q;;;;+1/p-1/t10-;;5-;;/m1.1../s1.
What are the key properties of sodium;benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;oxido formate?
sodium;benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;oxido formate has a molecular weight of 529.01 g/mol, XLogP of -1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;oxido formate is sourced from PubChem (CID 159312725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).