6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate

C18H24BrNO3S — CID 170856976

IUPAC6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)OCCCCCCBr)cccc12
InChIInChI=1S/C18H24BrNO3S/c1-20(2)17-11-7-10-16-15(17)9-8-12-18(16)24(21,22)23-14-6-4-3-5-13-19/h7-12H,3-6,13-14H2,1-2H3
InChIKeyXIWURNRCDBHUOG-UHFFFAOYSA-N
MW414.37 g/mol
LogP4.57
Rot. Bonds9

About 6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate

6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 170856976) has the molecular formula C18H24BrNO3S and a molecular weight of 414.37 g/mol. Its IUPAC name is 6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Name6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate
PubChem CID170856976
Molecular FormulaC18H24BrNO3S
Molecular Weight414.37 g/mol
Exact Mass413.07
IUPAC Name6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)OCCCCCCBr)cccc12
InChIInChI=1S/C18H24BrNO3S/c1-20(2)17-11-7-10-16-15(17)9-8-12-18(16)24(21,22)23-14-6-4-3-5-13-19/h7-12H,3-6,13-14H2,1-2H3
InChIKeyXIWURNRCDBHUOG-UHFFFAOYSA-N
XLogP4.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 46854645
(11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate
CID 59859524
ethyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 14290422
5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine
CID 58247277
phenyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 598567
tetracosyl naphthalene-1-sulfonate
CID 158617627
[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate
CID 598472
5-(dimethylamino)-N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]naphthalene-1-sulfonamide
CID 14008934
CID 160937661
CID 160937661
5-[4-[2-[2-(5,5-dimethylhexoxy)ethoxy]ethoxy]butylsulfonyl]-N,N-dimethylnaphthalen-1-amine
CID 159546843
[26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate
CID 25199387
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341

Frequently Asked Questions

What is the IUPAC name of 6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of 6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate (CID 170856976) is 6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for 6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for 6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate is CN(C)c1cccc2c(S(=O)(=O)OCCCCCCBr)cccc12.
What is the InChIKey of 6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is XIWURNRCDBHUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO3S/c1-20(2)17-11-7-10-16-15(17)9-8-12-18(16)24(21,22)23-14-6-4-3-5-13-19/h7-12H,3-6,13-14H2,1-2H3.
What are the key properties of 6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate?
6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 414.37 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 170856976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).