[3-carboxy-2-[5-(3-hexoxyphenoxy)pentyl-(methylsulfamoyl)amino]propyl]-trimethylazanium

C25H46N3O6S+ — CID 68741933

IUPAC[3-carboxy-2-[5-(3-hexoxyphenoxy)pentyl-(methylsulfamoyl)amino]propyl]-trimethylazanium
SMILESCCCCCCOc1cccc(OCCCCCN(C(CC(=O)O)C[N+](C)(C)C)S(=O)(=O)NC)c1
InChIInChI=1S/C25H45N3O6S/c1-6-7-8-11-17-33-23-14-13-15-24(20-23)34-18-12-9-10-16-27(35(31,32)26-2)22(19-25(29)30)21-28(3,4)5/h13-15,20,22,26H,6-12,16-19,21H2,1-5H3/p+1
InChIKeyIDNRJAUILACHOE-UHFFFAOYSA-O
MW516.73 g/mol
LogP3.51
Rot. Bonds20

About [3-carboxy-2-[5-(3-hexoxyphenoxy)pentyl-(methylsulfamoyl)amino]propyl]-trimethylazanium

[3-carboxy-2-[5-(3-hexoxyphenoxy)pentyl-(methylsulfamoyl)amino]propyl]-trimethylazanium (PubChem CID 68741933) has the molecular formula C25H46N3O6S+ and a molecular weight of 516.73 g/mol. Its IUPAC name is [3-carboxy-2-[5-(3-hexoxyphenoxy)pentyl-(methylsulfamoyl)amino]propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[5-(3-hexoxyphenoxy)pentyl-(methylsulfamoyl)amino]propyl]-trimethylazanium
PubChem CID68741933
Molecular FormulaC25H46N3O6S+
Molecular Weight516.73 g/mol
Exact Mass516.31
IUPAC Name[3-carboxy-2-[5-(3-hexoxyphenoxy)pentyl-(methylsulfamoyl)amino]propyl]-trimethylazanium
SMILESCCCCCCOc1cccc(OCCCCCN(C(CC(=O)O)C[N+](C)(C)C)S(=O)(=O)NC)c1
InChIInChI=1S/C25H45N3O6S/c1-6-7-8-11-17-33-23-14-13-15-24(20-23)34-18-12-9-10-16-27(35(31,32)26-2)22(19-25(29)30)21-28(3,4)5/h13-15,20,22,26H,6-12,16-19,21H2,1-5H3/p+1
InChIKeyIDNRJAUILACHOE-UHFFFAOYSA-O
XLogP3.51
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.73
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-carboxy-2-[5-(3-hexoxyphenoxy)pentyl-(methylsulfamoyl)amino]propyl]-trimethylazanium with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-3-[[5-(3-hexoxyphenoxy)pentyl-methylcarbamoyl]amino]-4-(trimethylazaniumyl)butanoate
CID 59294401
3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate
CID 24810828
[3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22408078
[(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium
CID 54545378
[2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
CID 22407864
1,3-dihexadecoxybenzene
CID 12686834
N-ethyl-2-(3-pentoxyphenoxy)acetamide
CID 4733263
2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 4733416
[(2R)-3-carboxy-1-hydroxy-2-[hydroxy-[4-(3-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 67736658
2-(3-octoxyphenyl)acetic acid
CID 11975056
5-(3-heptoxyphenyl)-3-hydroxypentanoic acid
CID 101069764
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[5-(3-hexoxyphenoxy)pentyl-(methylsulfamoyl)amino]propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[5-(3-hexoxyphenoxy)pentyl-(methylsulfamoyl)amino]propyl]-trimethylazanium (CID 68741933) is [3-carboxy-2-[5-(3-hexoxyphenoxy)pentyl-(methylsulfamoyl)amino]propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[5-(3-hexoxyphenoxy)pentyl-(methylsulfamoyl)amino]propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[5-(3-hexoxyphenoxy)pentyl-(methylsulfamoyl)amino]propyl]-trimethylazanium is CCCCCCOc1cccc(OCCCCCN(C(CC(=O)O)C[N+](C)(C)C)S(=O)(=O)NC)c1.
What is the InChIKey of [3-carboxy-2-[5-(3-hexoxyphenoxy)pentyl-(methylsulfamoyl)amino]propyl]-trimethylazanium?
The InChIKey is IDNRJAUILACHOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H45N3O6S/c1-6-7-8-11-17-33-23-14-13-15-24(20-23)34-18-12-9-10-16-27(35(31,32)26-2)22(19-25(29)30)21-28(3,4)5/h13-15,20,22,26H,6-12,16-19,21H2,1-5H3/p+1.
What are the key properties of [3-carboxy-2-[5-(3-hexoxyphenoxy)pentyl-(methylsulfamoyl)amino]propyl]-trimethylazanium?
[3-carboxy-2-[5-(3-hexoxyphenoxy)pentyl-(methylsulfamoyl)amino]propyl]-trimethylazanium has a molecular weight of 516.73 g/mol, XLogP of 3.51, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[5-(3-hexoxyphenoxy)pentyl-(methylsulfamoyl)amino]propyl]-trimethylazanium is sourced from PubChem (CID 68741933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).