CID 173362541

C13H21NNaO3S — CID 173362541

IUPAC—
SMILESCCN(CCCS(=O)(=O)O)c1cc(C)cc(C)c1.[Na]
InChIInChI=1S/C13H21NO3S.Na/c1-4-14(6-5-7-18(15,16)17)13-9-11(2)8-12(3)10-13;/h8-10H,4-7H2,1-3H3,(H,15,16,17);
InChIKeyWBDPFJNFZAXEBD-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.03
Rot. Bonds6

About CID 173362541

CID 173362541 (PubChem CID 173362541) has the molecular formula C13H21NNaO3S and a molecular weight of 294.37 g/mol.

Molecular Properties

Compound NameCID 173362541
PubChem CID173362541
Molecular FormulaC13H21NNaO3S
Molecular Weight294.37 g/mol
Exact Mass294.11
IUPAC Name—
SMILESCCN(CCCS(=O)(=O)O)c1cc(C)cc(C)c1.[Na]
InChIInChI=1S/C13H21NO3S.Na/c1-4-14(6-5-7-18(15,16)17)13-9-11(2)8-12(3)10-13;/h8-10H,4-7H2,1-3H3,(H,15,16,17);
InChIKeyWBDPFJNFZAXEBD-UHFFFAOYSA-N
XLogP2.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[N-butyl-4-[[4-[butyl(3-sulfopropyl)amino]-2,6-dimethylphenyl]methyl]-3,5-dimethylanilino]propane-1-sulfonic acid
CID 10258180
3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid
CID 139885461
3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride
CID 88744843
sodium;hydride;4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid
CID 173257441
3-(4-amino-N-butylanilino)propane-1-sulfonic acid
CID 4614654
3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid
CID 101317585
3-amino-5-[butyl(ethyl)amino]benzenesulfonamide
CID 54888110
bis(3,5-dimethylpyridine);propane-1,3-disulfonic acid
CID 173199779
3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
CID 167475290
sodium 3-(N-ethyl-3,5-dimethoxyanilino)propane-1-sulfonate
CID 87849991
N,N'-diethyl-N,N'-bis(3-methylphenyl)propane-1,3-diamine
CID 57172568
4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 13169114

Frequently Asked Questions

What is the IUPAC name of CID 173362541?
The IUPAC name of CID 173362541 (CID 173362541) is not available.
What is the SMILES notation for CID 173362541?
The canonical SMILES for CID 173362541 is CCN(CCCS(=O)(=O)O)c1cc(C)cc(C)c1.[Na].
What is the InChIKey of CID 173362541?
The InChIKey is WBDPFJNFZAXEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S.Na/c1-4-14(6-5-7-18(15,16)17)13-9-11(2)8-12(3)10-13;/h8-10H,4-7H2,1-3H3,(H,15,16,17);.
What are the key properties of CID 173362541?
CID 173362541 has a molecular weight of 294.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173362541 is sourced from PubChem (CID 173362541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).