sodium 4-(dodecylamino)-3-nitrobenzenesulfonate

C18H29N2NaO5S — CID 45049270

IUPACsodium 4-(dodecylamino)-3-nitrobenzenesulfonate
SMILESCCCCCCCCCCCCNc1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C18H30N2O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-14-19-17-13-12-16(26(23,24)25)15-18(17)20(21)22;/h12-13,15,19H,2-11,14H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyWXDVGNNVIVXFSY-UHFFFAOYSA-M
MW408.50 g/mol
LogP1.84
Rot. Bonds14

About sodium 4-(dodecylamino)-3-nitrobenzenesulfonate

sodium 4-(dodecylamino)-3-nitrobenzenesulfonate (PubChem CID 45049270) has the molecular formula C18H29N2NaO5S and a molecular weight of 408.50 g/mol. Its IUPAC name is sodium 4-(dodecylamino)-3-nitrobenzenesulfonate.

Molecular Properties

Compound Namesodium 4-(dodecylamino)-3-nitrobenzenesulfonate
PubChem CID45049270
Molecular FormulaC18H29N2NaO5S
Molecular Weight408.50 g/mol
Exact Mass408.17
IUPAC Namesodium 4-(dodecylamino)-3-nitrobenzenesulfonate
SMILESCCCCCCCCCCCCNc1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C18H30N2O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-14-19-17-13-12-16(26(23,24)25)15-18(17)20(21)22;/h12-13,15,19H,2-11,14H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKeyWXDVGNNVIVXFSY-UHFFFAOYSA-M
XLogP1.84
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 4-(dodecylamino)-3-nitrobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-(dodecylamino)-3-nitrobenzenesulfonate?
The IUPAC name of sodium 4-(dodecylamino)-3-nitrobenzenesulfonate (CID 45049270) is sodium 4-(dodecylamino)-3-nitrobenzenesulfonate.
What is the SMILES notation for sodium 4-(dodecylamino)-3-nitrobenzenesulfonate?
The canonical SMILES for sodium 4-(dodecylamino)-3-nitrobenzenesulfonate is CCCCCCCCCCCCNc1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-].[Na+].
What is the InChIKey of sodium 4-(dodecylamino)-3-nitrobenzenesulfonate?
The InChIKey is WXDVGNNVIVXFSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30N2O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-14-19-17-13-12-16(26(23,24)25)15-18(17)20(21)22;/h12-13,15,19H,2-11,14H2,1H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 4-(dodecylamino)-3-nitrobenzenesulfonate?
sodium 4-(dodecylamino)-3-nitrobenzenesulfonate has a molecular weight of 408.50 g/mol, XLogP of 1.84, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(dodecylamino)-3-nitrobenzenesulfonate is sourced from PubChem (CID 45049270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).