benzyl-butyl-[3-[methyl(methylsulfonyl)amino]propyl]phosphanium

C16H29NO2PS+ — CID 18710591

IUPACbenzyl-butyl-[3-[methyl(methylsulfonyl)amino]propyl]phosphanium
SMILESCCCC[PH+](CCCN(C)S(C)(=O)=O)Cc1ccccc1
InChIInChI=1S/C16H28NO2PS/c1-4-5-13-20(15-16-10-7-6-8-11-16)14-9-12-17(2)21(3,18)19/h6-8,10-11H,4-5,9,12-15H2,1-3H3/p+1
InChIKeyDIPNXRKSOCWMJG-UHFFFAOYSA-O
MW330.45 g/mol
LogP3.48
Rot. Bonds10

About benzyl-butyl-[3-[methyl(methylsulfonyl)amino]propyl]phosphanium

benzyl-butyl-[3-[methyl(methylsulfonyl)amino]propyl]phosphanium (PubChem CID 18710591) has the molecular formula C16H29NO2PS+ and a molecular weight of 330.45 g/mol. Its IUPAC name is benzyl-butyl-[3-[methyl(methylsulfonyl)amino]propyl]phosphanium.

Molecular Properties

Compound Namebenzyl-butyl-[3-[methyl(methylsulfonyl)amino]propyl]phosphanium
PubChem CID18710591
Molecular FormulaC16H29NO2PS+
Molecular Weight330.45 g/mol
Exact Mass330.17
IUPAC Namebenzyl-butyl-[3-[methyl(methylsulfonyl)amino]propyl]phosphanium
SMILESCCCC[PH+](CCCN(C)S(C)(=O)=O)Cc1ccccc1
InChIInChI=1S/C16H28NO2PS/c1-4-5-13-20(15-16-10-7-6-8-11-16)14-9-12-17(2)21(3,18)19/h6-8,10-11H,4-5,9,12-15H2,1-3H3/p+1
InChIKeyDIPNXRKSOCWMJG-UHFFFAOYSA-O
XLogP3.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-butyl-[3-[methyl(methylsulfonyl)amino]propyl]phosphanium?
The IUPAC name of benzyl-butyl-[3-[methyl(methylsulfonyl)amino]propyl]phosphanium (CID 18710591) is benzyl-butyl-[3-[methyl(methylsulfonyl)amino]propyl]phosphanium.
What is the SMILES notation for benzyl-butyl-[3-[methyl(methylsulfonyl)amino]propyl]phosphanium?
The canonical SMILES for benzyl-butyl-[3-[methyl(methylsulfonyl)amino]propyl]phosphanium is CCCC[PH+](CCCN(C)S(C)(=O)=O)Cc1ccccc1.
What is the InChIKey of benzyl-butyl-[3-[methyl(methylsulfonyl)amino]propyl]phosphanium?
The InChIKey is DIPNXRKSOCWMJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H28NO2PS/c1-4-5-13-20(15-16-10-7-6-8-11-16)14-9-12-17(2)21(3,18)19/h6-8,10-11H,4-5,9,12-15H2,1-3H3/p+1.
What are the key properties of benzyl-butyl-[3-[methyl(methylsulfonyl)amino]propyl]phosphanium?
benzyl-butyl-[3-[methyl(methylsulfonyl)amino]propyl]phosphanium has a molecular weight of 330.45 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-butyl-[3-[methyl(methylsulfonyl)amino]propyl]phosphanium is sourced from PubChem (CID 18710591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).