(11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate

C26H38N2O3S — CID 59859524

IUPAC(11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate
SMILES[C-]#[N+]C(C)(C)CCCCCCCCCCOS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C26H38N2O3S/c1-26(2,27-3)20-12-10-8-6-7-9-11-13-21-31-32(29,30)25-19-15-16-22-23(25)17-14-18-24(22)28(4)5/h14-19H,6-13,20-21H2,1-2,4-5H3
InChIKeyUEXUJPBVBQZOJY-UHFFFAOYSA-N
MW458.67 g/mol
LogP6.82
Rot. Bonds14

About (11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate

(11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 59859524) has the molecular formula C26H38N2O3S and a molecular weight of 458.67 g/mol. Its IUPAC name is (11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Name(11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate
PubChem CID59859524
Molecular FormulaC26H38N2O3S
Molecular Weight458.67 g/mol
Exact Mass458.26
IUPAC Name(11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate
SMILES[C-]#[N+]C(C)(C)CCCCCCCCCCOS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C26H38N2O3S/c1-26(2,27-3)20-12-10-8-6-7-9-11-13-21-31-32(29,30)25-19-15-16-22-23(25)17-14-18-24(22)28(4)5/h14-19H,6-13,20-21H2,1-2,4-5H3
InChIKeyUEXUJPBVBQZOJY-UHFFFAOYSA-N
XLogP6.82
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate with MolForge

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Related Compounds

6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 170856976
butyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 46854645
ethyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 14290422
5-[4-[2-[2-(5,5-dimethylhexoxy)ethoxy]ethoxy]butylsulfonyl]-N,N-dimethylnaphthalen-1-amine
CID 159546843
5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine
CID 58247277
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
tetracosyl naphthalene-1-sulfonate
CID 158617627
phenyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 598567
[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate
CID 598472
calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
CID 174802695
5-(dimethylamino)-N-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide
CID 137348720

Frequently Asked Questions

What is the IUPAC name of (11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of (11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate (CID 59859524) is (11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for (11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for (11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate is [C-]#[N+]C(C)(C)CCCCCCCCCCOS(=O)(=O)c1cccc2c(N(C)C)cccc12.
What is the InChIKey of (11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is UEXUJPBVBQZOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3S/c1-26(2,27-3)20-12-10-8-6-7-9-11-13-21-31-32(29,30)25-19-15-16-22-23(25)17-14-18-24(22)28(4)5/h14-19H,6-13,20-21H2,1-2,4-5H3.
What are the key properties of (11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate?
(11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 458.67 g/mol, XLogP of 6.82, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 59859524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).