3-methyl-2-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-2-yl]-1,3-thiazol-3-ium

C28H20N6S2+2 — CID 70104935

IUPAC3-methyl-2-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-2-yl]-1,3-thiazol-3-ium
SMILESC[n+]1ccsc1C1=C(c2scc[n+]2C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3
InChIInChI=1S/C28H20N6S2/c1-33-9-11-35-27(33)25-23-15-21-7-5-19(30-21)13-17-3-4-18(29-17)14-20-6-8-22(31-20)16-24(32-23)26(25)28-34(2)10-12-36-28/h3-16H,1-2H3/q+2/b17-13-,18-14-,19-13-,20-14-,21-15-,22-16-,23-15-,24-16-
InChIKeyPAYUVGCERAVOEH-PTVSIUTBSA-N
MW504.64 g/mol
LogP4.41
Rot. Bonds2

About 3-methyl-2-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-2-yl]-1,3-thiazol-3-ium

3-methyl-2-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-2-yl]-1,3-thiazol-3-ium (PubChem CID 70104935) has the molecular formula C28H20N6S2+2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 3-methyl-2-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-2-yl]-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-2-yl]-1,3-thiazol-3-ium
PubChem CID70104935
Molecular FormulaC28H20N6S2+2
Molecular Weight504.64 g/mol
Exact Mass504.12
IUPAC Name3-methyl-2-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-2-yl]-1,3-thiazol-3-ium
SMILESC[n+]1ccsc1C1=C(c2scc[n+]2C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3
InChIInChI=1S/C28H20N6S2/c1-33-9-11-35-27(33)25-23-15-21-7-5-19(30-21)13-17-3-4-18(29-17)14-20-6-8-22(31-20)16-24(32-23)26(25)28-34(2)10-12-36-28/h3-16H,1-2H3/q+2/b17-13-,18-14-,19-13-,20-14-,21-15-,22-16-,23-15-,24-16-
InChIKeyPAYUVGCERAVOEH-PTVSIUTBSA-N
XLogP4.41
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-2-yl]-1,3-thiazol-3-ium?
The IUPAC name of 3-methyl-2-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-2-yl]-1,3-thiazol-3-ium (CID 70104935) is 3-methyl-2-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-2-yl]-1,3-thiazol-3-ium.
What is the SMILES notation for 3-methyl-2-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-2-yl]-1,3-thiazol-3-ium?
The canonical SMILES for 3-methyl-2-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-2-yl]-1,3-thiazol-3-ium is C[n+]1ccsc1C1=C(c2scc[n+]2C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3.
What is the InChIKey of 3-methyl-2-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-2-yl]-1,3-thiazol-3-ium?
The InChIKey is PAYUVGCERAVOEH-PTVSIUTBSA-N. The full InChI is InChI=1S/C28H20N6S2/c1-33-9-11-35-27(33)25-23-15-21-7-5-19(30-21)13-17-3-4-18(29-17)14-20-6-8-22(31-20)16-24(32-23)26(25)28-34(2)10-12-36-28/h3-16H,1-2H3/q+2/b17-13-,18-14-,19-13-,20-14-,21-15-,22-16-,23-15-,24-16-.
What are the key properties of 3-methyl-2-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-2-yl]-1,3-thiazol-3-ium?
3-methyl-2-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-2-yl]-1,3-thiazol-3-ium has a molecular weight of 504.64 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-2-yl]-1,3-thiazol-3-ium is sourced from PubChem (CID 70104935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).