carboxymethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium

C10H16F7N2O4S+ — CID 139596595

IUPACcarboxymethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C10H15F7N2O4S/c1-19(2,6-7(20)21)5-3-4-18-24(22,23)10(16,17)8(11,12)9(13,14)15/h18H,3-6H2,1-2H3/p+1
InChIKeyPJKLKBPCLORBPF-UHFFFAOYSA-O
MW393.30 g/mol
LogP1.25
Rot. Bonds9

About carboxymethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium

carboxymethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium (PubChem CID 139596595) has the molecular formula C10H16F7N2O4S+ and a molecular weight of 393.30 g/mol. Its IUPAC name is carboxymethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium.

Molecular Properties

Compound Namecarboxymethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium
PubChem CID139596595
Molecular FormulaC10H16F7N2O4S+
Molecular Weight393.30 g/mol
Exact Mass393.07
IUPAC Namecarboxymethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C10H15F7N2O4S/c1-19(2,6-7(20)21)5-3-4-18-24(22,23)10(16,17)8(11,12)9(13,14)15/h18H,3-6H2,1-2H3/p+1
InChIKeyPJKLKBPCLORBPF-UHFFFAOYSA-O
XLogP1.25
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(Carboxymethyl)-N,N-dimethyl-3-(((3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfonyl)amino)1-propanaminium
CID 118691
Perfluorooctanesulfonamido betaine
CID 14496520
8:2 Fluorotelomer sulfonamide betaine
CID 90471651
10:2 Fluorotelomer sulfonamide betaine
CID 90471653
N-(Carboxymethyl)-N,N-dimethyl-N-(3-(1H,1H,2H,2H-perfluoro-1-octanesulfonamido)propan-1-yl)ammonium
CID 118692
1-propanaminium, 3-((carboxymethyl)((1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfonyl)amino)-n,n,n-trimethyl-, inner salt
CID 170130
1-Hexanesulfonamide, N-(3-(dimethylamino)propyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-, acetate (1:1)
CID 44153129
6:2 Fluorotelomer sulfonamido propyl methyl amino acetic acid
CID 102598503
PFSMbtB n=3
CID 139594618
1-Propanaminium, 3-[(carboxymethyl)[(1,1,2,2,3,3,3-heptafluoropropyl)sulfonyl]amino]-N,N-dimethyl-N-(3-sulfopropyl)-
CID 139594848
Carboxyethyl dimethyl ammoniopropyl perfluorobutane sulfonamide
CID 139595456
qaPFSMp n=5
CID 139596035

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium?
The IUPAC name of carboxymethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium (CID 139596595) is carboxymethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium.
What is the SMILES notation for carboxymethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium?
The canonical SMILES for carboxymethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium is C[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O.
What is the InChIKey of carboxymethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium?
The InChIKey is PJKLKBPCLORBPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15F7N2O4S/c1-19(2,6-7(20)21)5-3-4-18-24(22,23)10(16,17)8(11,12)9(13,14)15/h18H,3-6H2,1-2H3/p+1.
What are the key properties of carboxymethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium?
carboxymethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium has a molecular weight of 393.30 g/mol, XLogP of 1.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl]-dimethylazanium is sourced from PubChem (CID 139596595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).