dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium

C17H26F13N2O8S3+ — CID 139597837

IUPACdimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium
SMILESC[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C17H25F13N2O8S3/c1-32(2,9-5-11-42(36,37)38)8-3-6-31(7-4-10-41(33,34)35)43(39,40)17(29,30)15(24,25)13(20,21)12(18,19)14(22,23)16(26,27)28/h3-11H2,1-2H3,(H-,33,34,35,36,37,38)/p+1
InChIKeyXJWXHAVPVAKYGX-UHFFFAOYSA-O
MW729.58 g/mol
LogP3.34
Rot. Bonds18

About dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium

dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium (PubChem CID 139597837) has the molecular formula C17H26F13N2O8S3+ and a molecular weight of 729.58 g/mol. Its IUPAC name is dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium
PubChem CID139597837
Molecular FormulaC17H26F13N2O8S3+
Molecular Weight729.58 g/mol
Exact Mass729.06
IUPAC Namedimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium
SMILESC[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C17H25F13N2O8S3/c1-32(2,9-5-11-42(36,37)38)8-3-6-31(7-4-10-41(33,34)35)43(39,40)17(29,30)15(24,25)13(20,21)12(18,19)14(22,23)16(26,27)28/h3-11H2,1-2H3,(H-,33,34,35,36,37,38)/p+1
InChIKeyXJWXHAVPVAKYGX-UHFFFAOYSA-O
XLogP3.34
TPSA146.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.58
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium?
The IUPAC name of dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium (CID 139597837) is dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium.
What is the SMILES notation for dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium?
The canonical SMILES for dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium is C[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium?
The InChIKey is XJWXHAVPVAKYGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25F13N2O8S3/c1-32(2,9-5-11-42(36,37)38)8-3-6-31(7-4-10-41(33,34)35)43(39,40)17(29,30)15(24,25)13(20,21)12(18,19)14(22,23)16(26,27)28/h3-11H2,1-2H3,(H-,33,34,35,36,37,38)/p+1.
What are the key properties of dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium?
dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium has a molecular weight of 729.58 g/mol, XLogP of 3.34, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium is sourced from PubChem (CID 139597837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).