4-[(2,3-dimethylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C23H28N5OS+ — CID 6961635

About 4-[(2,3-dimethylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

4-[(2,3-dimethylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 6961635) has the molecular formula C23H28N5OS+ and a molecular weight of 422.58 g/mol. Its IUPAC name is 4-[(2,3-dimethylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

• Compound Name: 4-[(2,3-dimethylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
• PubChem CID: 6961635
• Molecular Formula: C23H28N5OS+
• Molecular Weight: 422.58 g/mol
• Exact Mass: 422.20
• IUPAC Name: 4-[(2,3-dimethylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
• SMILES: Cc1cccc(OCc2nc3c4c5c(sc4ncn3n2)C(C)(C)[NH2+]C(C)(C)C5)c1C
• InChI: InChI=1S/C23H27N5OS/c1-13-8-7-9-16(14(13)2)29-11-17-25-20-18-15-10-22(3,4)27-23(5,6)19(15)30-21(18)24-12-28(20)26-17/h7-9,12,27H,10-11H2,1-6H3/p+1
• InChIKey: VPQNTVWIPNJFJL-UHFFFAOYSA-O
• XLogP: 3.67
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.58
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?

The IUPAC name of 4-[(2,3-dimethylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 6961635) is 4-[(2,3-dimethylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

What is the SMILES notation for 4-[(2,3-dimethylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?

The canonical SMILES for 4-[(2,3-dimethylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is Cc1cccc(OCc2nc3c4c5c(sc4ncn3n2)C(C)(C)[NH2+]C(C)(C)C5)c1C.

What is the InChIKey of 4-[(2,3-dimethylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?

The InChIKey is VPQNTVWIPNJFJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N5OS/c1-13-8-7-9-16(14(13)2)29-11-17-25-20-18-15-10-22(3,4)27-23(5,6)19(15)30-21(18)24-12-28(20)26-17/h7-9,12,27H,10-11H2,1-6H3/p+1.

What are the key properties of 4-[(2,3-dimethylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?

4-[(2,3-dimethylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 422.58 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,3-dimethylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 6961635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).