(2,6-dinitrophenyl) 5-(dimethylamino)naphthalene-1-sulfonate

C36H30N6O14S2 — CID 139095148

IUPAC(2,6-dinitrophenyl) 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3c([N+](=O)[O-])cccc3[N+](=O)[O-])cccc12.CN(C)c1cccc2c(S(=O)(=O)Oc3c([N+](=O)[O-])cccc3[N+](=O)[O-])cccc12
InChIInChI=1S/2C18H15N3O7S/c2*1-19(2)14-8-3-7-13-12(14)6-4-11-17(13)29(26,27)28-18-15(20(22)23)9-5-10-16(18)21(24)25/h2*3-11H,1-2H3
InChIKeyVSOPFHCRFUTAKA-UHFFFAOYSA-N
MW834.80 g/mol
LogP6.98
Rot. Bonds12

About (2,6-dinitrophenyl) 5-(dimethylamino)naphthalene-1-sulfonate

(2,6-dinitrophenyl) 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 139095148) has the molecular formula C36H30N6O14S2 and a molecular weight of 834.80 g/mol. Its IUPAC name is (2,6-dinitrophenyl) 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Name(2,6-dinitrophenyl) 5-(dimethylamino)naphthalene-1-sulfonate
PubChem CID139095148
Molecular FormulaC36H30N6O14S2
Molecular Weight834.80 g/mol
Exact Mass834.13
IUPAC Name(2,6-dinitrophenyl) 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3c([N+](=O)[O-])cccc3[N+](=O)[O-])cccc12.CN(C)c1cccc2c(S(=O)(=O)Oc3c([N+](=O)[O-])cccc3[N+](=O)[O-])cccc12
InChIInChI=1S/2C18H15N3O7S/c2*1-19(2)14-8-3-7-13-12(14)6-4-11-17(13)29(26,27)28-18-15(20(22)23)9-5-10-16(18)21(24)25/h2*3-11H,1-2H3
InChIKeyVSOPFHCRFUTAKA-UHFFFAOYSA-N
XLogP6.98
TPSA265.78 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.80
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dinitrophenyl) 5-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of (2,6-dinitrophenyl) 5-(dimethylamino)naphthalene-1-sulfonate (CID 139095148) is (2,6-dinitrophenyl) 5-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for (2,6-dinitrophenyl) 5-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for (2,6-dinitrophenyl) 5-(dimethylamino)naphthalene-1-sulfonate is CN(C)c1cccc2c(S(=O)(=O)Oc3c([N+](=O)[O-])cccc3[N+](=O)[O-])cccc12.CN(C)c1cccc2c(S(=O)(=O)Oc3c([N+](=O)[O-])cccc3[N+](=O)[O-])cccc12.
What is the InChIKey of (2,6-dinitrophenyl) 5-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is VSOPFHCRFUTAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15N3O7S/c2*1-19(2)14-8-3-7-13-12(14)6-4-11-17(13)29(26,27)28-18-15(20(22)23)9-5-10-16(18)21(24)25/h2*3-11H,1-2H3.
What are the key properties of (2,6-dinitrophenyl) 5-(dimethylamino)naphthalene-1-sulfonate?
(2,6-dinitrophenyl) 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 834.80 g/mol, XLogP of 6.98, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dinitrophenyl) 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 139095148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).