sodium 6-[(2-carboxybenzoyl)amino]hexaneperoxoate

C14H16NNaO6 — CID 87060906

IUPACsodium 6-[(2-carboxybenzoyl)amino]hexaneperoxoate
SMILESO=C(CCCCCNC(=O)c1ccccc1C(=O)O)O[O-].[Na+]
InChIInChI=1S/C14H17NO6.Na/c16-12(21-20)8-2-1-5-9-15-13(17)10-6-3-4-7-11(10)14(18)19;/h3-4,6-7,20H,1-2,5,8-9H2,(H,15,17)(H,18,19);/q;+1/p-1
InChIKeyZMBGERLOLOCDAV-UHFFFAOYSA-M
MW317.27 g/mol
LogP-2.50
Rot. Bonds8

About sodium 6-[(2-carboxybenzoyl)amino]hexaneperoxoate

sodium 6-[(2-carboxybenzoyl)amino]hexaneperoxoate (PubChem CID 87060906) has the molecular formula C14H16NNaO6 and a molecular weight of 317.27 g/mol. Its IUPAC name is sodium 6-[(2-carboxybenzoyl)amino]hexaneperoxoate.

Molecular Properties

Compound Namesodium 6-[(2-carboxybenzoyl)amino]hexaneperoxoate
PubChem CID87060906
Molecular FormulaC14H16NNaO6
Molecular Weight317.27 g/mol
Exact Mass317.09
IUPAC Namesodium 6-[(2-carboxybenzoyl)amino]hexaneperoxoate
SMILESO=C(CCCCCNC(=O)c1ccccc1C(=O)O)O[O-].[Na+]
InChIInChI=1S/C14H17NO6.Na/c16-12(21-20)8-2-1-5-9-15-13(17)10-6-3-4-7-11(10)14(18)19;/h3-4,6-7,20H,1-2,5,8-9H2,(H,15,17)(H,18,19);/q;+1/p-1
InChIKeyZMBGERLOLOCDAV-UHFFFAOYSA-M
XLogP-2.50
TPSA115.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 5-2.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688
2-[(4-methoxy-4-oxobutyl)carbamoyl]benzoic acid
CID 60662850
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-(4-methylsulfanylbutylcarbamoyl)benzoic acid
CID 113487285
methyl 6-[(2-nitrobenzoyl)amino]hexanoate
CID 31839179
1-N,2-N-bis(4-aminobutyl)benzene-1,2-dicarboxamide
CID 171064318
10-[(2-hydroxybenzoyl)amino]decanoate
CID 145137506
8-[(2-fluorobenzoyl)amino]octanoic acid;molecular hydrogen
CID 157344175
8-[(2-bromobenzoyl)amino]octanoic acid
CID 10807216
12-[(2-methylbenzoyl)amino]dodecanoic acid
CID 10759093
azanium 8-[(2-hydroxybenzoyl)amino]octanoate
CID 171364107

Frequently Asked Questions

What is the IUPAC name of sodium 6-[(2-carboxybenzoyl)amino]hexaneperoxoate?
The IUPAC name of sodium 6-[(2-carboxybenzoyl)amino]hexaneperoxoate (CID 87060906) is sodium 6-[(2-carboxybenzoyl)amino]hexaneperoxoate.
What is the SMILES notation for sodium 6-[(2-carboxybenzoyl)amino]hexaneperoxoate?
The canonical SMILES for sodium 6-[(2-carboxybenzoyl)amino]hexaneperoxoate is O=C(CCCCCNC(=O)c1ccccc1C(=O)O)O[O-].[Na+].
What is the InChIKey of sodium 6-[(2-carboxybenzoyl)amino]hexaneperoxoate?
The InChIKey is ZMBGERLOLOCDAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17NO6.Na/c16-12(21-20)8-2-1-5-9-15-13(17)10-6-3-4-7-11(10)14(18)19;/h3-4,6-7,20H,1-2,5,8-9H2,(H,15,17)(H,18,19);/q;+1/p-1.
What are the key properties of sodium 6-[(2-carboxybenzoyl)amino]hexaneperoxoate?
sodium 6-[(2-carboxybenzoyl)amino]hexaneperoxoate has a molecular weight of 317.27 g/mol, XLogP of -2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[(2-carboxybenzoyl)amino]hexaneperoxoate is sourced from PubChem (CID 87060906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).