3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-trimethylazanium iodide

C18H28IN3O2S — CID 10504796

IUPAC3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-trimethylazanium iodide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCC[N+](C)(C)C)cccc12.[I-]
InChIInChI=1S/C18H28N3O2S.HI/c1-20(2)17-11-6-10-16-15(17)9-7-12-18(16)24(22,23)19-13-8-14-21(3,4)5;/h6-7,9-12,19H,8,13-14H2,1-5H3;1H/q+1;/p-1
InChIKeyZMUVPDOGALQRLU-UHFFFAOYSA-M
MW477.41 g/mol
LogP-0.72
Rot. Bonds7

About 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-trimethylazanium iodide

3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-trimethylazanium iodide (PubChem CID 10504796) has the molecular formula C18H28IN3O2S and a molecular weight of 477.41 g/mol. Its IUPAC name is 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-trimethylazanium iodide.

Molecular Properties

Compound Name3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-trimethylazanium iodide
PubChem CID10504796
Molecular FormulaC18H28IN3O2S
Molecular Weight477.41 g/mol
Exact Mass477.09
IUPAC Name3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-trimethylazanium iodide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCC[N+](C)(C)C)cccc12.[I-]
InChIInChI=1S/C18H28N3O2S.HI/c1-20(2)17-11-6-10-16-15(17)9-7-12-18(16)24(22,23)19-13-8-14-21(3,4)5;/h6-7,9-12,19H,8,13-14H2,1-5H3;1H/q+1;/p-1
InChIKeyZMUVPDOGALQRLU-UHFFFAOYSA-M
XLogP-0.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-trimethylazanium iodide?
The IUPAC name of 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-trimethylazanium iodide (CID 10504796) is 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-trimethylazanium iodide.
What is the SMILES notation for 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-trimethylazanium iodide?
The canonical SMILES for 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-trimethylazanium iodide is CN(C)c1cccc2c(S(=O)(=O)NCCC[N+](C)(C)C)cccc12.[I-].
What is the InChIKey of 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-trimethylazanium iodide?
The InChIKey is ZMUVPDOGALQRLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H28N3O2S.HI/c1-20(2)17-11-6-10-16-15(17)9-7-12-18(16)24(22,23)19-13-8-14-21(3,4)5;/h6-7,9-12,19H,8,13-14H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-trimethylazanium iodide?
3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-trimethylazanium iodide has a molecular weight of 477.41 g/mol, XLogP of -0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-trimethylazanium iodide is sourced from PubChem (CID 10504796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).