2-azaniumyl-8-(carboxylatomethylamino)-7-(methylsulfanylmethyl)-5,8-dioxooctanoate;2-pentylcyclohexa-2,5-diene-1,4-dione

C23H33N2O8S- — CID 159585422

IUPAC2-azaniumyl-8-(carboxylatomethylamino)-7-(methylsulfanylmethyl)-5,8-dioxooctanoate;2-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=CC(=O)C=CC1=O.CSCC(CC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]
InChIInChI=1S/C12H20N2O6S.C11H14O2/c1-21-6-7(11(18)14-5-10(16)17)4-8(15)2-3-9(13)12(19)20;1-2-3-4-5-9-8-10(12)6-7-11(9)13/h7,9H,2-6,13H2,1H3,(H,14,18)(H,16,17)(H,19,20);6-8H,2-5H2,1H3/p-1
InChIKeyMJNYWEQMOJYIDN-UHFFFAOYSA-M
MW497.59 g/mol
LogP-1.87
Rot. Bonds15

About 2-azaniumyl-8-(carboxylatomethylamino)-7-(methylsulfanylmethyl)-5,8-dioxooctanoate;2-pentylcyclohexa-2,5-diene-1,4-dione

2-azaniumyl-8-(carboxylatomethylamino)-7-(methylsulfanylmethyl)-5,8-dioxooctanoate;2-pentylcyclohexa-2,5-diene-1,4-dione (PubChem CID 159585422) has the molecular formula C23H33N2O8S- and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-azaniumyl-8-(carboxylatomethylamino)-7-(methylsulfanylmethyl)-5,8-dioxooctanoate;2-pentylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-azaniumyl-8-(carboxylatomethylamino)-7-(methylsulfanylmethyl)-5,8-dioxooctanoate;2-pentylcyclohexa-2,5-diene-1,4-dione
PubChem CID159585422
Molecular FormulaC23H33N2O8S-
Molecular Weight497.59 g/mol
Exact Mass497.20
IUPAC Name2-azaniumyl-8-(carboxylatomethylamino)-7-(methylsulfanylmethyl)-5,8-dioxooctanoate;2-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=CC(=O)C=CC1=O.CSCC(CC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]
InChIInChI=1S/C12H20N2O6S.C11H14O2/c1-21-6-7(11(18)14-5-10(16)17)4-8(15)2-3-9(13)12(19)20;1-2-3-4-5-9-8-10(12)6-7-11(9)13/h7,9H,2-6,13H2,1H3,(H,14,18)(H,16,17)(H,19,20);6-8H,2-5H2,1H3/p-1
InChIKeyMJNYWEQMOJYIDN-UHFFFAOYSA-M
XLogP-1.87
TPSA188.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-azaniumyl-8-(carboxylatomethylamino)-7-(methylsulfanylmethyl)-5,8-dioxooctanoate;2-pentylcyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-8-(carboxylatomethylamino)-7-(methylsulfanylmethyl)-5,8-dioxooctanoate;2-pentylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-azaniumyl-8-(carboxylatomethylamino)-7-(methylsulfanylmethyl)-5,8-dioxooctanoate;2-pentylcyclohexa-2,5-diene-1,4-dione (CID 159585422) is 2-azaniumyl-8-(carboxylatomethylamino)-7-(methylsulfanylmethyl)-5,8-dioxooctanoate;2-pentylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-azaniumyl-8-(carboxylatomethylamino)-7-(methylsulfanylmethyl)-5,8-dioxooctanoate;2-pentylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-azaniumyl-8-(carboxylatomethylamino)-7-(methylsulfanylmethyl)-5,8-dioxooctanoate;2-pentylcyclohexa-2,5-diene-1,4-dione is CCCCCC1=CC(=O)C=CC1=O.CSCC(CC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-].
What is the InChIKey of 2-azaniumyl-8-(carboxylatomethylamino)-7-(methylsulfanylmethyl)-5,8-dioxooctanoate;2-pentylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is MJNYWEQMOJYIDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20N2O6S.C11H14O2/c1-21-6-7(11(18)14-5-10(16)17)4-8(15)2-3-9(13)12(19)20;1-2-3-4-5-9-8-10(12)6-7-11(9)13/h7,9H,2-6,13H2,1H3,(H,14,18)(H,16,17)(H,19,20);6-8H,2-5H2,1H3/p-1.
What are the key properties of 2-azaniumyl-8-(carboxylatomethylamino)-7-(methylsulfanylmethyl)-5,8-dioxooctanoate;2-pentylcyclohexa-2,5-diene-1,4-dione?
2-azaniumyl-8-(carboxylatomethylamino)-7-(methylsulfanylmethyl)-5,8-dioxooctanoate;2-pentylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 497.59 g/mol, XLogP of -1.87, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-8-(carboxylatomethylamino)-7-(methylsulfanylmethyl)-5,8-dioxooctanoate;2-pentylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 159585422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).