4,7-dimethyl-2,1,3-benzothiadiazole;3,7-dimethyl-10-octylphenoxazine

C30H37N3OS — CID 91325411

IUPAC4,7-dimethyl-2,1,3-benzothiadiazole;3,7-dimethyl-10-octylphenoxazine
SMILESCCCCCCCCN1c2ccc(C)cc2Oc2cc(C)ccc21.Cc1ccc(C)c2nsnc12
InChIInChI=1S/C22H29NO.C8H8N2S/c1-4-5-6-7-8-9-14-23-19-12-10-17(2)15-21(19)24-22-16-18(3)11-13-20(22)23;1-5-3-4-6(2)8-7(5)9-11-10-8/h10-13,15-16H,4-9,14H2,1-3H3;3-4H,1-2H3
InChIKeyVCHLRNFBSSSASW-UHFFFAOYSA-N
MW487.71 g/mol
LogP9.22
Rot. Bonds7

About 4,7-dimethyl-2,1,3-benzothiadiazole;3,7-dimethyl-10-octylphenoxazine

4,7-dimethyl-2,1,3-benzothiadiazole;3,7-dimethyl-10-octylphenoxazine (PubChem CID 91325411) has the molecular formula C30H37N3OS and a molecular weight of 487.71 g/mol. Its IUPAC name is 4,7-dimethyl-2,1,3-benzothiadiazole;3,7-dimethyl-10-octylphenoxazine.

Molecular Properties

Compound Name4,7-dimethyl-2,1,3-benzothiadiazole;3,7-dimethyl-10-octylphenoxazine
PubChem CID91325411
Molecular FormulaC30H37N3OS
Molecular Weight487.71 g/mol
Exact Mass487.27
IUPAC Name4,7-dimethyl-2,1,3-benzothiadiazole;3,7-dimethyl-10-octylphenoxazine
SMILESCCCCCCCCN1c2ccc(C)cc2Oc2cc(C)ccc21.Cc1ccc(C)c2nsnc12
InChIInChI=1S/C22H29NO.C8H8N2S/c1-4-5-6-7-8-9-14-23-19-12-10-17(2)15-21(19)24-22-16-18(3)11-13-20(22)23;1-5-3-4-6(2)8-7(5)9-11-10-8/h10-13,15-16H,4-9,14H2,1-3H3;3-4H,1-2H3
InChIKeyVCHLRNFBSSSASW-UHFFFAOYSA-N
XLogP9.22
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.71
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2,1,3-benzothiadiazole;3,7-dimethyl-10-octylphenoxazine?
The IUPAC name of 4,7-dimethyl-2,1,3-benzothiadiazole;3,7-dimethyl-10-octylphenoxazine (CID 91325411) is 4,7-dimethyl-2,1,3-benzothiadiazole;3,7-dimethyl-10-octylphenoxazine.
What is the SMILES notation for 4,7-dimethyl-2,1,3-benzothiadiazole;3,7-dimethyl-10-octylphenoxazine?
The canonical SMILES for 4,7-dimethyl-2,1,3-benzothiadiazole;3,7-dimethyl-10-octylphenoxazine is CCCCCCCCN1c2ccc(C)cc2Oc2cc(C)ccc21.Cc1ccc(C)c2nsnc12.
What is the InChIKey of 4,7-dimethyl-2,1,3-benzothiadiazole;3,7-dimethyl-10-octylphenoxazine?
The InChIKey is VCHLRNFBSSSASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO.C8H8N2S/c1-4-5-6-7-8-9-14-23-19-12-10-17(2)15-21(19)24-22-16-18(3)11-13-20(22)23;1-5-3-4-6(2)8-7(5)9-11-10-8/h10-13,15-16H,4-9,14H2,1-3H3;3-4H,1-2H3.
What are the key properties of 4,7-dimethyl-2,1,3-benzothiadiazole;3,7-dimethyl-10-octylphenoxazine?
4,7-dimethyl-2,1,3-benzothiadiazole;3,7-dimethyl-10-octylphenoxazine has a molecular weight of 487.71 g/mol, XLogP of 9.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2,1,3-benzothiadiazole;3,7-dimethyl-10-octylphenoxazine is sourced from PubChem (CID 91325411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).