2-acetyloxybenzoic acid;(1S,2R)-2-amino-1-phenylpropan-1-ol;(E)-but-2-enedioic acid;3-[6-(4-chlorophenyl)-2-pyridinyl]-N,N-dimethylpropan-1-amine;1,3,7-trimethylpurine-2,6-dione;hydrochloride

C46H55Cl2N7O11 — CID 6449953

IUPAC2-acetyloxybenzoic acid;(1S,2R)-2-amino-1-phenylpropan-1-ol;(E)-but-2-enedioic acid;3-[6-(4-chlorophenyl)-2-pyridinyl]-N,N-dimethylpropan-1-amine;1,3,7-trimethylpurine-2,6-dione;hydrochloride
SMILESCC(=O)Oc1ccccc1C(=O)O.CN(C)CCCc1cccc(-c2ccc(Cl)cc2)n1.C[C@@H](N)[C@@H](O)c1ccccc1.Cl.Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H19ClN2.C9H13NO.C9H8O4.C8H10N4O2.C4H4O4.ClH/c1-19(2)12-4-6-15-5-3-7-16(18-15)13-8-10-14(17)11-9-13;1-7(10)9(11)8-5-3-2-4-6-8;1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;5-3(6)1-2-4(7)8;/h3,5,7-11H,4,6,12H2,1-2H3;2-7,9,11H,10H2,1H3;2-5H,1H3,(H,11,12);4H,1-3H3;1-2H,(H,5,6)(H,7,8);1H/b;;;;2-1+;/t;7-,9-;;;;/m.1..../s1
InChIKeyPZKWPXFPZCOXJU-JPTOCXKKSA-N
MW952.89 g/mol
LogP5.38
Rot. Bonds11

About 2-acetyloxybenzoic acid;(1S,2R)-2-amino-1-phenylpropan-1-ol;(E)-but-2-enedioic acid;3-[6-(4-chlorophenyl)-2-pyridinyl]-N,N-dimethylpropan-1-amine;1,3,7-trimethylpurine-2,6-dione;hydrochloride

2-acetyloxybenzoic acid;(1S,2R)-2-amino-1-phenylpropan-1-ol;(E)-but-2-enedioic acid;3-[6-(4-chlorophenyl)-2-pyridinyl]-N,N-dimethylpropan-1-amine;1,3,7-trimethylpurine-2,6-dione;hydrochloride (PubChem CID 6449953) has the molecular formula C46H55Cl2N7O11 and a molecular weight of 952.89 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;(1S,2R)-2-amino-1-phenylpropan-1-ol;(E)-but-2-enedioic acid;3-[6-(4-chlorophenyl)-2-pyridinyl]-N,N-dimethylpropan-1-amine;1,3,7-trimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name2-acetyloxybenzoic acid;(1S,2R)-2-amino-1-phenylpropan-1-ol;(E)-but-2-enedioic acid;3-[6-(4-chlorophenyl)-2-pyridinyl]-N,N-dimethylpropan-1-amine;1,3,7-trimethylpurine-2,6-dione;hydrochloride
PubChem CID6449953
Molecular FormulaC46H55Cl2N7O11
Molecular Weight952.89 g/mol
Exact Mass951.33
IUPAC Name2-acetyloxybenzoic acid;(1S,2R)-2-amino-1-phenylpropan-1-ol;(E)-but-2-enedioic acid;3-[6-(4-chlorophenyl)-2-pyridinyl]-N,N-dimethylpropan-1-amine;1,3,7-trimethylpurine-2,6-dione;hydrochloride
SMILESCC(=O)Oc1ccccc1C(=O)O.CN(C)CCCc1cccc(-c2ccc(Cl)cc2)n1.C[C@@H](N)[C@@H](O)c1ccccc1.Cl.Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H19ClN2.C9H13NO.C9H8O4.C8H10N4O2.C4H4O4.ClH/c1-19(2)12-4-6-15-5-3-7-16(18-15)13-8-10-14(17)11-9-13;1-7(10)9(11)8-5-3-2-4-6-8;1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;5-3(6)1-2-4(7)8;/h3,5,7-11H,4,6,12H2,1-2H3;2-7,9,11H,10H2,1H3;2-5H,1H3,(H,11,12);4H,1-3H3;1-2H,(H,5,6)(H,7,8);1H/b;;;;2-1+;/t;7-,9-;;;;/m.1..../s1
InChIKeyPZKWPXFPZCOXJU-JPTOCXKKSA-N
XLogP5.38
TPSA262.40 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.89
LogP ≤ 55.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-acetyloxybenzoic acid;(1S,2R)-2-amino-1-phenylpropan-1-ol;(E)-but-2-enedioic acid;3-[6-(4-chlorophenyl)-2-pyridinyl]-N,N-dimethylpropan-1-amine;1,3,7-trimethylpurine-2,6-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;(1S,2R)-2-amino-1-phenylpropan-1-ol;(E)-but-2-enedioic acid;3-[6-(4-chlorophenyl)-2-pyridinyl]-N,N-dimethylpropan-1-amine;1,3,7-trimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 2-acetyloxybenzoic acid;(1S,2R)-2-amino-1-phenylpropan-1-ol;(E)-but-2-enedioic acid;3-[6-(4-chlorophenyl)-2-pyridinyl]-N,N-dimethylpropan-1-amine;1,3,7-trimethylpurine-2,6-dione;hydrochloride (CID 6449953) is 2-acetyloxybenzoic acid;(1S,2R)-2-amino-1-phenylpropan-1-ol;(E)-but-2-enedioic acid;3-[6-(4-chlorophenyl)-2-pyridinyl]-N,N-dimethylpropan-1-amine;1,3,7-trimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 2-acetyloxybenzoic acid;(1S,2R)-2-amino-1-phenylpropan-1-ol;(E)-but-2-enedioic acid;3-[6-(4-chlorophenyl)-2-pyridinyl]-N,N-dimethylpropan-1-amine;1,3,7-trimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 2-acetyloxybenzoic acid;(1S,2R)-2-amino-1-phenylpropan-1-ol;(E)-but-2-enedioic acid;3-[6-(4-chlorophenyl)-2-pyridinyl]-N,N-dimethylpropan-1-amine;1,3,7-trimethylpurine-2,6-dione;hydrochloride is CC(=O)Oc1ccccc1C(=O)O.CN(C)CCCc1cccc(-c2ccc(Cl)cc2)n1.C[C@@H](N)[C@@H](O)c1ccccc1.Cl.Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-acetyloxybenzoic acid;(1S,2R)-2-amino-1-phenylpropan-1-ol;(E)-but-2-enedioic acid;3-[6-(4-chlorophenyl)-2-pyridinyl]-N,N-dimethylpropan-1-amine;1,3,7-trimethylpurine-2,6-dione;hydrochloride?
The InChIKey is PZKWPXFPZCOXJU-JPTOCXKKSA-N. The full InChI is InChI=1S/C16H19ClN2.C9H13NO.C9H8O4.C8H10N4O2.C4H4O4.ClH/c1-19(2)12-4-6-15-5-3-7-16(18-15)13-8-10-14(17)11-9-13;1-7(10)9(11)8-5-3-2-4-6-8;1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;5-3(6)1-2-4(7)8;/h3,5,7-11H,4,6,12H2,1-2H3;2-7,9,11H,10H2,1H3;2-5H,1H3,(H,11,12);4H,1-3H3;1-2H,(H,5,6)(H,7,8);1H/b;;;;2-1+;/t;7-,9-;;;;/m.1..../s1.
What are the key properties of 2-acetyloxybenzoic acid;(1S,2R)-2-amino-1-phenylpropan-1-ol;(E)-but-2-enedioic acid;3-[6-(4-chlorophenyl)-2-pyridinyl]-N,N-dimethylpropan-1-amine;1,3,7-trimethylpurine-2,6-dione;hydrochloride?
2-acetyloxybenzoic acid;(1S,2R)-2-amino-1-phenylpropan-1-ol;(E)-but-2-enedioic acid;3-[6-(4-chlorophenyl)-2-pyridinyl]-N,N-dimethylpropan-1-amine;1,3,7-trimethylpurine-2,6-dione;hydrochloride has a molecular weight of 952.89 g/mol, XLogP of 5.38, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybenzoic acid;(1S,2R)-2-amino-1-phenylpropan-1-ol;(E)-but-2-enedioic acid;3-[6-(4-chlorophenyl)-2-pyridinyl]-N,N-dimethylpropan-1-amine;1,3,7-trimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 6449953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).