sodium;N,N-dimethylmethanamine;hydride;2-pentoxybenzenesulfonic acid;toluene

C21H34NNaO4S — CID 174402464

IUPACsodium;N,N-dimethylmethanamine;hydride;2-pentoxybenzenesulfonic acid;toluene
SMILESCCCCCOc1ccccc1S(=O)(=O)O.CN(C)C.Cc1ccccc1.[H-].[Na+]
InChIInChI=1S/C11H16O4S.C7H8.C3H9N.Na.H/c1-2-3-6-9-15-10-7-4-5-8-11(10)16(12,13)14;1-7-5-3-2-4-6-7;1-4(2)3;;/h4-5,7-8H,2-3,6,9H2,1H3,(H,12,13,14);2-6H,1H3;1-3H3;;/q;;;+1;-1
InChIKeyXTIHPCNMMFXVBP-UHFFFAOYSA-N
MW419.56 g/mol
LogP1.79
Rot. Bonds6

About sodium;N,N-dimethylmethanamine;hydride;2-pentoxybenzenesulfonic acid;toluene

sodium;N,N-dimethylmethanamine;hydride;2-pentoxybenzenesulfonic acid;toluene (PubChem CID 174402464) has the molecular formula C21H34NNaO4S and a molecular weight of 419.56 g/mol. Its IUPAC name is sodium;N,N-dimethylmethanamine;hydride;2-pentoxybenzenesulfonic acid;toluene.

Molecular Properties

Compound Namesodium;N,N-dimethylmethanamine;hydride;2-pentoxybenzenesulfonic acid;toluene
PubChem CID174402464
Molecular FormulaC21H34NNaO4S
Molecular Weight419.56 g/mol
Exact Mass419.21
IUPAC Namesodium;N,N-dimethylmethanamine;hydride;2-pentoxybenzenesulfonic acid;toluene
SMILESCCCCCOc1ccccc1S(=O)(=O)O.CN(C)C.Cc1ccccc1.[H-].[Na+]
InChIInChI=1S/C11H16O4S.C7H8.C3H9N.Na.H/c1-2-3-6-9-15-10-7-4-5-8-11(10)16(12,13)14;1-7-5-3-2-4-6-7;1-4(2)3;;/h4-5,7-8H,2-3,6,9H2,1H3,(H,12,13,14);2-6H,1H3;1-3H3;;/q;;;+1;-1
InChIKeyXTIHPCNMMFXVBP-UHFFFAOYSA-N
XLogP1.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-octadecoxybenzenesulfonic acid
CID 154123523
2-butoxybenzenesulfonic acid
CID 22564598
2-pentoxybenzenesulfonyl chloride
CID 87516954
1-ethylsulfonyl-2-pentoxybenzene;pentane
CID 174761718
2-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid
CID 20849309
4-(2-pentoxyphenyl)sulfonylphenol
CID 101144520
2-(2-butoxyphenyl)sulfonylacetic acid
CID 151568979
2-butoxybenzenesulfonyl chloride
CID 21253032
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid
CID 173013325
disodium;hexadecyl 2-sulfooxybenzenesulfonate;hydride
CID 175528122

Frequently Asked Questions

What is the IUPAC name of sodium;N,N-dimethylmethanamine;hydride;2-pentoxybenzenesulfonic acid;toluene?
The IUPAC name of sodium;N,N-dimethylmethanamine;hydride;2-pentoxybenzenesulfonic acid;toluene (CID 174402464) is sodium;N,N-dimethylmethanamine;hydride;2-pentoxybenzenesulfonic acid;toluene.
What is the SMILES notation for sodium;N,N-dimethylmethanamine;hydride;2-pentoxybenzenesulfonic acid;toluene?
The canonical SMILES for sodium;N,N-dimethylmethanamine;hydride;2-pentoxybenzenesulfonic acid;toluene is CCCCCOc1ccccc1S(=O)(=O)O.CN(C)C.Cc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;N,N-dimethylmethanamine;hydride;2-pentoxybenzenesulfonic acid;toluene?
The InChIKey is XTIHPCNMMFXVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S.C7H8.C3H9N.Na.H/c1-2-3-6-9-15-10-7-4-5-8-11(10)16(12,13)14;1-7-5-3-2-4-6-7;1-4(2)3;;/h4-5,7-8H,2-3,6,9H2,1H3,(H,12,13,14);2-6H,1H3;1-3H3;;/q;;;+1;-1.
What are the key properties of sodium;N,N-dimethylmethanamine;hydride;2-pentoxybenzenesulfonic acid;toluene?
sodium;N,N-dimethylmethanamine;hydride;2-pentoxybenzenesulfonic acid;toluene has a molecular weight of 419.56 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N,N-dimethylmethanamine;hydride;2-pentoxybenzenesulfonic acid;toluene is sourced from PubChem (CID 174402464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).