sodium;1-(4-aminophenyl)ethanone;1-(4-aminophenyl)propan-1-one;propyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxybenzoate

C34H37N2NaO12 — CID 173385596

IUPACsodium;1-(4-aminophenyl)ethanone;1-(4-aminophenyl)propan-1-one;propyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxybenzoate
SMILESCC(=O)c1ccc(N)cc1.CCC(=O)c1ccc(N)cc1.CCCOC(=O)c1cc(O)c(O)c(O)c1.O=C([O-])c1cc(O)c(O)c(O)c1.[Na+]
InChIInChI=1S/C10H12O5.C9H11NO.C8H9NO.C7H6O5.Na/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6;1-2-9(11)7-3-5-8(10)6-4-7;1-6(10)7-2-4-8(9)5-3-7;8-4-1-3(7(11)12)2-5(9)6(4)10;/h4-5,11-13H,2-3H2,1H3;3-6H,2,10H2,1H3;2-5H,9H2,1H3;1-2,8-10H,(H,11,12);/q;;;;+1/p-1
InChIKeyDHFSMHADJVHUEW-UHFFFAOYSA-M
MW688.66 g/mol
LogP0.87
Rot. Bonds7

About sodium;1-(4-aminophenyl)ethanone;1-(4-aminophenyl)propan-1-one;propyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxybenzoate

sodium;1-(4-aminophenyl)ethanone;1-(4-aminophenyl)propan-1-one;propyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxybenzoate (PubChem CID 173385596) has the molecular formula C34H37N2NaO12 and a molecular weight of 688.66 g/mol. Its IUPAC name is sodium;1-(4-aminophenyl)ethanone;1-(4-aminophenyl)propan-1-one;propyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Namesodium;1-(4-aminophenyl)ethanone;1-(4-aminophenyl)propan-1-one;propyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxybenzoate
PubChem CID173385596
Molecular FormulaC34H37N2NaO12
Molecular Weight688.66 g/mol
Exact Mass688.22
IUPAC Namesodium;1-(4-aminophenyl)ethanone;1-(4-aminophenyl)propan-1-one;propyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxybenzoate
SMILESCC(=O)c1ccc(N)cc1.CCC(=O)c1ccc(N)cc1.CCCOC(=O)c1cc(O)c(O)c(O)c1.O=C([O-])c1cc(O)c(O)c(O)c1.[Na+]
InChIInChI=1S/C10H12O5.C9H11NO.C8H9NO.C7H6O5.Na/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6;1-2-9(11)7-3-5-8(10)6-4-7;1-6(10)7-2-4-8(9)5-3-7;8-4-1-3(7(11)12)2-5(9)6(4)10;/h4-5,11-13H,2-3H2,1H3;3-6H,2,10H2,1H3;2-5H,9H2,1H3;1-2,8-10H,(H,11,12);/q;;;;+1/p-1
InChIKeyDHFSMHADJVHUEW-UHFFFAOYSA-M
XLogP0.87
TPSA273.99 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.66
LogP ≤ 50.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
propyl 3,4,5-trihydroxybenzoate
CID 4947
(3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate
CID 87294959
1-(4-aminophenyl)propan-1-one
CID 6270
propyl 3,4-dihydroxy-5-propoxybenzoate
CID 123862467
prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate
CID 174655836
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
propyl 3-acetylbenzoate
CID 153251461
propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133
propyl 4-hydroxybenzoate
CID 66683808
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394

Frequently Asked Questions

What is the IUPAC name of sodium;1-(4-aminophenyl)ethanone;1-(4-aminophenyl)propan-1-one;propyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxybenzoate?
The IUPAC name of sodium;1-(4-aminophenyl)ethanone;1-(4-aminophenyl)propan-1-one;propyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxybenzoate (CID 173385596) is sodium;1-(4-aminophenyl)ethanone;1-(4-aminophenyl)propan-1-one;propyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxybenzoate.
What is the SMILES notation for sodium;1-(4-aminophenyl)ethanone;1-(4-aminophenyl)propan-1-one;propyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxybenzoate?
The canonical SMILES for sodium;1-(4-aminophenyl)ethanone;1-(4-aminophenyl)propan-1-one;propyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxybenzoate is CC(=O)c1ccc(N)cc1.CCC(=O)c1ccc(N)cc1.CCCOC(=O)c1cc(O)c(O)c(O)c1.O=C([O-])c1cc(O)c(O)c(O)c1.[Na+].
What is the InChIKey of sodium;1-(4-aminophenyl)ethanone;1-(4-aminophenyl)propan-1-one;propyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxybenzoate?
The InChIKey is DHFSMHADJVHUEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O5.C9H11NO.C8H9NO.C7H6O5.Na/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6;1-2-9(11)7-3-5-8(10)6-4-7;1-6(10)7-2-4-8(9)5-3-7;8-4-1-3(7(11)12)2-5(9)6(4)10;/h4-5,11-13H,2-3H2,1H3;3-6H,2,10H2,1H3;2-5H,9H2,1H3;1-2,8-10H,(H,11,12);/q;;;;+1/p-1.
What are the key properties of sodium;1-(4-aminophenyl)ethanone;1-(4-aminophenyl)propan-1-one;propyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxybenzoate?
sodium;1-(4-aminophenyl)ethanone;1-(4-aminophenyl)propan-1-one;propyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxybenzoate has a molecular weight of 688.66 g/mol, XLogP of 0.87, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(4-aminophenyl)ethanone;1-(4-aminophenyl)propan-1-one;propyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxybenzoate is sourced from PubChem (CID 173385596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).