2-[(6-dodecyl-13,13-dimethyl-1,4,8,11-tetraoxacyclotetradec-6-yl)methyl]-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]phenol

C38H59N3O9S — CID 135727116

IUPAC2-[(6-dodecyl-13,13-dimethyl-1,4,8,11-tetraoxacyclotetradec-6-yl)methyl]-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]phenol
SMILESCCCCCCCCCCCCC1(Cc2cc(/N=N/c3ccc([N+](=O)[O-])cc3S(C)(=O)=O)ccc2O)COCCOCC(C)(C)COCCOC1
InChIInChI=1S/C38H59N3O9S/c1-5-6-7-8-9-10-11-12-13-14-19-38(29-49-22-20-47-27-37(2,3)28-48-21-23-50-30-38)26-31-24-32(15-18-35(31)42)39-40-34-17-16-33(41(43)44)25-36(34)51(4,45)46/h15-18,24-25,42H,5-14,19-23,26-30H2,1-4H3/b40-39+
InChIKeyRGPJLAIRBPWLTH-XQQUEIPISA-N
MW733.97 g/mol
LogP9.07
Rot. Bonds17

About 2-[(6-dodecyl-13,13-dimethyl-1,4,8,11-tetraoxacyclotetradec-6-yl)methyl]-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]phenol

2-[(6-dodecyl-13,13-dimethyl-1,4,8,11-tetraoxacyclotetradec-6-yl)methyl]-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]phenol (PubChem CID 135727116) has the molecular formula C38H59N3O9S and a molecular weight of 733.97 g/mol. Its IUPAC name is 2-[(6-dodecyl-13,13-dimethyl-1,4,8,11-tetraoxacyclotetradec-6-yl)methyl]-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]phenol.

Molecular Properties

Compound Name2-[(6-dodecyl-13,13-dimethyl-1,4,8,11-tetraoxacyclotetradec-6-yl)methyl]-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]phenol
PubChem CID135727116
Molecular FormulaC38H59N3O9S
Molecular Weight733.97 g/mol
Exact Mass733.40
IUPAC Name2-[(6-dodecyl-13,13-dimethyl-1,4,8,11-tetraoxacyclotetradec-6-yl)methyl]-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]phenol
SMILESCCCCCCCCCCCCC1(Cc2cc(/N=N/c3ccc([N+](=O)[O-])cc3S(C)(=O)=O)ccc2O)COCCOCC(C)(C)COCCOC1
InChIInChI=1S/C38H59N3O9S/c1-5-6-7-8-9-10-11-12-13-14-19-38(29-49-22-20-47-27-37(2,3)28-48-21-23-50-30-38)26-31-24-32(15-18-35(31)42)39-40-34-17-16-33(41(43)44)25-36(34)51(4,45)46/h15-18,24-25,42H,5-14,19-23,26-30H2,1-4H3/b40-39+
InChIKeyRGPJLAIRBPWLTH-XQQUEIPISA-N
XLogP9.07
TPSA159.15 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.97
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(6-dodecyl-13,13-dimethyl-1,4,8,11-tetraoxacyclotetradec-6-yl)methyl]-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]phenol 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 2-[(6-dodecyl-13,13-dimethyl-1,4,8,11-tetraoxacyclotetradec-6-yl)methyl]-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]phenol?
The IUPAC name of 2-[(6-dodecyl-13,13-dimethyl-1,4,8,11-tetraoxacyclotetradec-6-yl)methyl]-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]phenol (CID 135727116) is 2-[(6-dodecyl-13,13-dimethyl-1,4,8,11-tetraoxacyclotetradec-6-yl)methyl]-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]phenol.
What is the SMILES notation for 2-[(6-dodecyl-13,13-dimethyl-1,4,8,11-tetraoxacyclotetradec-6-yl)methyl]-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]phenol?
The canonical SMILES for 2-[(6-dodecyl-13,13-dimethyl-1,4,8,11-tetraoxacyclotetradec-6-yl)methyl]-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]phenol is CCCCCCCCCCCCC1(Cc2cc(/N=N/c3ccc([N+](=O)[O-])cc3S(C)(=O)=O)ccc2O)COCCOCC(C)(C)COCCOC1.
What is the InChIKey of 2-[(6-dodecyl-13,13-dimethyl-1,4,8,11-tetraoxacyclotetradec-6-yl)methyl]-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]phenol?
The InChIKey is RGPJLAIRBPWLTH-XQQUEIPISA-N. The full InChI is InChI=1S/C38H59N3O9S/c1-5-6-7-8-9-10-11-12-13-14-19-38(29-49-22-20-47-27-37(2,3)28-48-21-23-50-30-38)26-31-24-32(15-18-35(31)42)39-40-34-17-16-33(41(43)44)25-36(34)51(4,45)46/h15-18,24-25,42H,5-14,19-23,26-30H2,1-4H3/b40-39+.
What are the key properties of 2-[(6-dodecyl-13,13-dimethyl-1,4,8,11-tetraoxacyclotetradec-6-yl)methyl]-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]phenol?
2-[(6-dodecyl-13,13-dimethyl-1,4,8,11-tetraoxacyclotetradec-6-yl)methyl]-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]phenol has a molecular weight of 733.97 g/mol, XLogP of 9.07, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-dodecyl-13,13-dimethyl-1,4,8,11-tetraoxacyclotetradec-6-yl)methyl]-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]phenol is sourced from PubChem (CID 135727116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).