dipotassium;3-[3-(2-aminoethyl)-3-(methanesulfonamido)-5-(3-sulfonatobenzoyl)oxypentoxy]carbonylbenzenesulfonate

C22H26K2N2O12S3 — CID 23545197

IUPACdipotassium;3-[3-(2-aminoethyl)-3-(methanesulfonamido)-5-(3-sulfonatobenzoyl)oxypentoxy]carbonylbenzenesulfonate
SMILESCS(=O)(=O)NC(CCN)(CCOC(=O)c1cccc(S(=O)(=O)[O-])c1)CCOC(=O)c1cccc(S(=O)(=O)[O-])c1.[K+].[K+]
InChIInChI=1S/C22H28N2O12S3.2K/c1-37(27,28)24-22(8-11-23,9-12-35-20(25)16-4-2-6-18(14-16)38(29,30)31)10-13-36-21(26)17-5-3-7-19(15-17)39(32,33)34;;/h2-7,14-15,24H,8-13,23H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChIKeyHLOIVKPNXNFANA-UHFFFAOYSA-L
MW684.85 g/mol
LogP-6.07
Rot. Bonds14

About dipotassium;3-[3-(2-aminoethyl)-3-(methanesulfonamido)-5-(3-sulfonatobenzoyl)oxypentoxy]carbonylbenzenesulfonate

dipotassium;3-[3-(2-aminoethyl)-3-(methanesulfonamido)-5-(3-sulfonatobenzoyl)oxypentoxy]carbonylbenzenesulfonate (PubChem CID 23545197) has the molecular formula C22H26K2N2O12S3 and a molecular weight of 684.85 g/mol. Its IUPAC name is dipotassium;3-[3-(2-aminoethyl)-3-(methanesulfonamido)-5-(3-sulfonatobenzoyl)oxypentoxy]carbonylbenzenesulfonate.

Molecular Properties

Compound Namedipotassium;3-[3-(2-aminoethyl)-3-(methanesulfonamido)-5-(3-sulfonatobenzoyl)oxypentoxy]carbonylbenzenesulfonate
PubChem CID23545197
Molecular FormulaC22H26K2N2O12S3
Molecular Weight684.85 g/mol
Exact Mass683.99
IUPAC Namedipotassium;3-[3-(2-aminoethyl)-3-(methanesulfonamido)-5-(3-sulfonatobenzoyl)oxypentoxy]carbonylbenzenesulfonate
SMILESCS(=O)(=O)NC(CCN)(CCOC(=O)c1cccc(S(=O)(=O)[O-])c1)CCOC(=O)c1cccc(S(=O)(=O)[O-])c1.[K+].[K+]
InChIInChI=1S/C22H28N2O12S3.2K/c1-37(27,28)24-22(8-11-23,9-12-35-20(25)16-4-2-6-18(14-16)38(29,30)31)10-13-36-21(26)17-5-3-7-19(15-17)39(32,33)34;;/h2-7,14-15,24H,8-13,23H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChIKeyHLOIVKPNXNFANA-UHFFFAOYSA-L
XLogP-6.07
TPSA239.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 5-6.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze dipotassium;3-[3-(2-aminoethyl)-3-(methanesulfonamido)-5-(3-sulfonatobenzoyl)oxypentoxy]carbonylbenzenesulfonate with MolForge

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Related Compounds

lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
(3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate
CID 106668652
3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid
CID 130398566
ethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate
CID 60610967
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
2-methoxyethyl 3-chlorosulfonylbenzoate
CID 16770984
4-(3-methylsulfonylbenzoyl)oxybutanoic acid
CID 126727208
(3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate
CID 18082239
propyl 3-(diethylsulfamoyl)benzoate
CID 78907711
2-ethoxyethyl 3-sulfamoylbenzoate
CID 60642833
methyl 3-methylsulfonylbenzoate
CID 6432252

Frequently Asked Questions

What is the IUPAC name of dipotassium;3-[3-(2-aminoethyl)-3-(methanesulfonamido)-5-(3-sulfonatobenzoyl)oxypentoxy]carbonylbenzenesulfonate?
The IUPAC name of dipotassium;3-[3-(2-aminoethyl)-3-(methanesulfonamido)-5-(3-sulfonatobenzoyl)oxypentoxy]carbonylbenzenesulfonate (CID 23545197) is dipotassium;3-[3-(2-aminoethyl)-3-(methanesulfonamido)-5-(3-sulfonatobenzoyl)oxypentoxy]carbonylbenzenesulfonate.
What is the SMILES notation for dipotassium;3-[3-(2-aminoethyl)-3-(methanesulfonamido)-5-(3-sulfonatobenzoyl)oxypentoxy]carbonylbenzenesulfonate?
The canonical SMILES for dipotassium;3-[3-(2-aminoethyl)-3-(methanesulfonamido)-5-(3-sulfonatobenzoyl)oxypentoxy]carbonylbenzenesulfonate is CS(=O)(=O)NC(CCN)(CCOC(=O)c1cccc(S(=O)(=O)[O-])c1)CCOC(=O)c1cccc(S(=O)(=O)[O-])c1.[K+].[K+].
What is the InChIKey of dipotassium;3-[3-(2-aminoethyl)-3-(methanesulfonamido)-5-(3-sulfonatobenzoyl)oxypentoxy]carbonylbenzenesulfonate?
The InChIKey is HLOIVKPNXNFANA-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H28N2O12S3.2K/c1-37(27,28)24-22(8-11-23,9-12-35-20(25)16-4-2-6-18(14-16)38(29,30)31)10-13-36-21(26)17-5-3-7-19(15-17)39(32,33)34;;/h2-7,14-15,24H,8-13,23H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2.
What are the key properties of dipotassium;3-[3-(2-aminoethyl)-3-(methanesulfonamido)-5-(3-sulfonatobenzoyl)oxypentoxy]carbonylbenzenesulfonate?
dipotassium;3-[3-(2-aminoethyl)-3-(methanesulfonamido)-5-(3-sulfonatobenzoyl)oxypentoxy]carbonylbenzenesulfonate has a molecular weight of 684.85 g/mol, XLogP of -6.07, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-[3-(2-aminoethyl)-3-(methanesulfonamido)-5-(3-sulfonatobenzoyl)oxypentoxy]carbonylbenzenesulfonate is sourced from PubChem (CID 23545197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).