6-amino-N-(4-methylphenyl)-4-thia-2-azoniatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide

C20H22N3OS+ — CID 4749843

IUPAC6-amino-N-(4-methylphenyl)-4-thia-2-azoniatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCc1ccc(NC(=O)c2sc3[nH+]c4c(cc3c2N)CCCCC4)cc1
InChIInChI=1S/C20H21N3OS/c1-12-7-9-14(10-8-12)22-19(24)18-17(21)15-11-13-5-3-2-4-6-16(13)23-20(15)25-18/h7-11H,2-6,21H2,1H3,(H,22,24)/p+1
InChIKeyDTGKEIXVLIUTNO-UHFFFAOYSA-O
MW352.48 g/mol
LogP4.13
Rot. Bonds2

About 6-amino-N-(4-methylphenyl)-4-thia-2-azoniatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide

6-amino-N-(4-methylphenyl)-4-thia-2-azoniatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 4749843) has the molecular formula C20H22N3OS+ and a molecular weight of 352.48 g/mol. Its IUPAC name is 6-amino-N-(4-methylphenyl)-4-thia-2-azoniatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(4-methylphenyl)-4-thia-2-azoniatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID4749843
Molecular FormulaC20H22N3OS+
Molecular Weight352.48 g/mol
Exact Mass352.15
IUPAC Name6-amino-N-(4-methylphenyl)-4-thia-2-azoniatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCc1ccc(NC(=O)c2sc3[nH+]c4c(cc3c2N)CCCCC4)cc1
InChIInChI=1S/C20H21N3OS/c1-12-7-9-14(10-8-12)22-19(24)18-17(21)15-11-13-5-3-2-4-6-16(13)23-20(15)25-18/h7-11H,2-6,21H2,1H3,(H,22,24)/p+1
InChIKeyDTGKEIXVLIUTNO-UHFFFAOYSA-O
XLogP4.13
TPSA69.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(4-methylphenyl)-4-thia-2-azoniatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-(4-methylphenyl)-4-thia-2-azoniatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide (CID 4749843) is 6-amino-N-(4-methylphenyl)-4-thia-2-azoniatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-(4-methylphenyl)-4-thia-2-azoniatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-(4-methylphenyl)-4-thia-2-azoniatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide is Cc1ccc(NC(=O)c2sc3[nH+]c4c(cc3c2N)CCCCC4)cc1.
What is the InChIKey of 6-amino-N-(4-methylphenyl)-4-thia-2-azoniatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is DTGKEIXVLIUTNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N3OS/c1-12-7-9-14(10-8-12)22-19(24)18-17(21)15-11-13-5-3-2-4-6-16(13)23-20(15)25-18/h7-11H,2-6,21H2,1H3,(H,22,24)/p+1.
What are the key properties of 6-amino-N-(4-methylphenyl)-4-thia-2-azoniatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
6-amino-N-(4-methylphenyl)-4-thia-2-azoniatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(4-methylphenyl)-4-thia-2-azoniatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 4749843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).