sodium;hydride;4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid

C15H26NNaO6S2 — CID 173257441

IUPACsodium;hydride;4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid
SMILESCc1cccc(N(CCCCS(=O)(=O)O)CCCCS(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C15H25NO6S2.Na.H/c1-14-7-6-8-15(13-14)16(9-2-4-11-23(17,18)19)10-3-5-12-24(20,21)22;;/h6-8,13H,2-5,9-12H2,1H3,(H,17,18,19)(H,20,21,22);;/q;+1;-1
InChIKeyWJFKQGXLCUWDRV-UHFFFAOYSA-N
MW403.50 g/mol
LogP-0.75
Rot. Bonds11

About sodium;hydride;4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid

sodium;hydride;4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid (PubChem CID 173257441) has the molecular formula C15H26NNaO6S2 and a molecular weight of 403.50 g/mol. Its IUPAC name is sodium;hydride;4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid
PubChem CID173257441
Molecular FormulaC15H26NNaO6S2
Molecular Weight403.50 g/mol
Exact Mass403.11
IUPAC Namesodium;hydride;4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid
SMILESCc1cccc(N(CCCCS(=O)(=O)O)CCCCS(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C15H25NO6S2.Na.H/c1-14-7-6-8-15(13-14)16(9-2-4-11-23(17,18)19)10-3-5-12-24(20,21)22;;/h6-8,13H,2-5,9-12H2,1H3,(H,17,18,19)(H,20,21,22);;/q;+1;-1
InChIKeyWJFKQGXLCUWDRV-UHFFFAOYSA-N
XLogP-0.75
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-(N-dodecyl-3-methylanilino)propane-1-sulfonate
CID 45049445
2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate
CID 88528148
N,N-dibutyl-3-methylaniline
CID 15332677
N,N'-diethyl-N,N'-bis(3-methylphenyl)hexane-1,6-diamine
CID 91719494
CID 159548781
CID 159548781
ethane;2-[N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 143917087
N,N'-diethyl-N,N'-bis(3-methylphenyl)propane-1,3-diamine
CID 57172568
3-[N-(4-hydroxybutyl)-3-methylanilino]propanamide
CID 110935979
CID 173362541
CID 173362541
CID 138691667
CID 138691667
N'-butyl-N'-(3-methylphenyl)propane-1,3-diamine
CID 43136076
3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
CID 167475290

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid?
The IUPAC name of sodium;hydride;4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid (CID 173257441) is sodium;hydride;4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid?
The canonical SMILES for sodium;hydride;4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid is Cc1cccc(N(CCCCS(=O)(=O)O)CCCCS(=O)(=O)O)c1.[H-].[Na+].
What is the InChIKey of sodium;hydride;4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid?
The InChIKey is WJFKQGXLCUWDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6S2.Na.H/c1-14-7-6-8-15(13-14)16(9-2-4-11-23(17,18)19)10-3-5-12-24(20,21)22;;/h6-8,13H,2-5,9-12H2,1H3,(H,17,18,19)(H,20,21,22);;/q;+1;-1.
What are the key properties of sodium;hydride;4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid?
sodium;hydride;4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid has a molecular weight of 403.50 g/mol, XLogP of -0.75, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid is sourced from PubChem (CID 173257441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).