[(2R)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium

C18H39N2O4S+ — CID 11728587

IUPAC[(2R)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium
SMILESCCCCCCCCCCCS(=O)(=O)N[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C18H38N2O4S/c1-5-6-7-8-9-10-11-12-13-14-25(23,24)19-17(15-18(21)22)16-20(2,3)4/h17,19H,5-16H2,1-4H3/p+1/t17-/m1/s1
InChIKeyCQNMZDKGSRPDAC-QGZVFWFLSA-O
MW379.59 g/mol
LogP2.99
Rot. Bonds16

About [(2R)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium

[(2R)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium (PubChem CID 11728587) has the molecular formula C18H39N2O4S+ and a molecular weight of 379.59 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium
PubChem CID11728587
Molecular FormulaC18H39N2O4S+
Molecular Weight379.59 g/mol
Exact Mass379.26
IUPAC Name[(2R)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium
SMILESCCCCCCCCCCCS(=O)(=O)N[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C18H38N2O4S/c1-5-6-7-8-9-10-11-12-13-14-25(23,24)19-17(15-18(21)22)16-20(2,3)4/h17,19H,5-16H2,1-4H3/p+1/t17-/m1/s1
InChIKeyCQNMZDKGSRPDAC-QGZVFWFLSA-O
XLogP2.99
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [(2R)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium (CID 11728587) is [(2R)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium is CCCCCCCCCCCS(=O)(=O)N[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium?
The InChIKey is CQNMZDKGSRPDAC-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H38N2O4S/c1-5-6-7-8-9-10-11-12-13-14-25(23,24)19-17(15-18(21)22)16-20(2,3)4/h17,19H,5-16H2,1-4H3/p+1/t17-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium?
[(2R)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium has a molecular weight of 379.59 g/mol, XLogP of 2.99, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium is sourced from PubChem (CID 11728587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).