[3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium

C22H38N3O6S+ — CID 69173184

IUPAC[3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium
SMILESCCCCCCCCOC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)O)C[N+](C)(C)C)cc1
InChIInChI=1S/C22H37N3O6S/c1-5-6-7-8-9-10-15-31-22(28)23-18-11-13-20(14-12-18)32(29,30)24-19(16-21(26)27)17-25(2,3)4/h11-14,19,24H,5-10,15-17H2,1-4H3,(H-,23,26,27,28)/p+1
InChIKeyZHQYKUUAJLPELI-UHFFFAOYSA-O
MW472.63 g/mol
LogP3.42
Rot. Bonds15

About [3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium

[3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium (PubChem CID 69173184) has the molecular formula C22H38N3O6S+ and a molecular weight of 472.63 g/mol. Its IUPAC name is [3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium
PubChem CID69173184
Molecular FormulaC22H38N3O6S+
Molecular Weight472.63 g/mol
Exact Mass472.25
IUPAC Name[3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium
SMILESCCCCCCCCOC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)O)C[N+](C)(C)C)cc1
InChIInChI=1S/C22H37N3O6S/c1-5-6-7-8-9-10-15-31-22(28)23-18-11-13-20(14-12-18)32(29,30)24-19(16-21(26)27)17-25(2,3)4/h11-14,19,24H,5-10,15-17H2,1-4H3,(H-,23,26,27,28)/p+1
InChIKeyZHQYKUUAJLPELI-UHFFFAOYSA-O
XLogP3.42
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.42
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium (CID 69173184) is [3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium is CCCCCCCCOC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)O)C[N+](C)(C)C)cc1.
What is the InChIKey of [3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium?
The InChIKey is ZHQYKUUAJLPELI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H37N3O6S/c1-5-6-7-8-9-10-15-31-22(28)23-18-11-13-20(14-12-18)32(29,30)24-19(16-21(26)27)17-25(2,3)4/h11-14,19,24H,5-10,15-17H2,1-4H3,(H-,23,26,27,28)/p+1.
What are the key properties of [3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium?
[3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium has a molecular weight of 472.63 g/mol, XLogP of 3.42, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium is sourced from PubChem (CID 69173184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).