butyl 5-(dimethylamino)naphthalene-1-sulfonate

C16H21NO3S — CID 46854645

IUPACbutyl 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCCCCOS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C16H21NO3S/c1-4-5-12-20-21(18,19)16-11-7-8-13-14(16)9-6-10-15(13)17(2)3/h6-11H,4-5,12H2,1-3H3
InChIKeySMWFOHFWTVSWBT-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.41
Rot. Bonds6

About butyl 5-(dimethylamino)naphthalene-1-sulfonate

butyl 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 46854645) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is butyl 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Namebutyl 5-(dimethylamino)naphthalene-1-sulfonate
PubChem CID46854645
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Namebutyl 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCCCCOS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C16H21NO3S/c1-4-5-12-20-21(18,19)16-11-7-8-13-14(16)9-6-10-15(13)17(2)3/h6-11H,4-5,12H2,1-3H3
InChIKeySMWFOHFWTVSWBT-UHFFFAOYSA-N
XLogP3.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 14290422
6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 170856976
CID 57352872
CID 57352872
(11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate
CID 59859524
tetracosyl naphthalene-1-sulfonate
CID 158617627
CID 160937661
CID 160937661
1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpentane-1,1-diamine
CID 140980037
sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine
CID 58247277
phenyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 598567

Frequently Asked Questions

What is the IUPAC name of butyl 5-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of butyl 5-(dimethylamino)naphthalene-1-sulfonate (CID 46854645) is butyl 5-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for butyl 5-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for butyl 5-(dimethylamino)naphthalene-1-sulfonate is CCCCOS(=O)(=O)c1cccc2c(N(C)C)cccc12.
What is the InChIKey of butyl 5-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is SMWFOHFWTVSWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-4-5-12-20-21(18,19)16-11-7-8-13-14(16)9-6-10-15(13)17(2)3/h6-11H,4-5,12H2,1-3H3.
What are the key properties of butyl 5-(dimethylamino)naphthalene-1-sulfonate?
butyl 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 307.42 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 46854645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).