dipotassium;zinc;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-[C-oxido-N-(2-sulfonatoethyl)carbonimidoyl]-22H-porphyrin-2-yl]propanoate

C37H37K2N5O9SZn — CID 135474888

About dipotassium;zinc;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-[C-oxido-N-(2-sulfonatoethyl)carbonimidoyl]-22H-porphyrin-2-yl]propanoate

dipotassium;zinc;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-[C-oxido-N-(2-sulfonatoethyl)carbonimidoyl]-22H-porphyrin-2-yl]propanoate (PubChem CID 135474888) has the molecular formula C37H37K2N5O9SZn and a molecular weight of 871.38 g/mol. Its IUPAC name is dipotassium;zinc;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-[C-oxido-N-(2-sulfonatoethyl)carbonimidoyl]-22H-porphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: dipotassium;zinc;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-[C-oxido-N-(2-sulfonatoethyl)carbonimidoyl]-22H-porphyrin-2-yl]propanoate
• PubChem CID: 135474888
• Molecular Formula: C37H37K2N5O9SZn
• Molecular Weight: 871.38 g/mol
• Exact Mass: 869.09
• IUPAC Name: dipotassium;zinc;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-[C-oxido-N-(2-sulfonatoethyl)carbonimidoyl]-22H-porphyrin-2-yl]propanoate
• SMILES: CCC1=C(C)C2=N/C1=C\C1=N/C(=C(/CC(=O)OC)C3=N/C(=C\c4[nH]c(/c(=C(\C)[O-])c4C)=C\2)C(C)=C3CCC(=O)[O-])C(/C([O-])=N/CCS(=O)(=O)[O-])=C1C.[K+].[K+].[Zn+2]
• InChI: InChI=1S/C37H41N5O9S.2K.Zn/c1-8-22-17(2)25-16-30-33(21(6)43)19(4)27(40-30)14-26-18(3)23(9-10-31(44)45)35(41-26)24(13-32(46)51-7)36-34(37(47)38-11-12-52(48,49)50)20(5)28(42-36)15-29(22)39-25;;;/h14-16,40,43H,8-13H2,1-7H3,(H,38,47)(H,44,45)(H,48,49,50);;;/q;2*+1;+2/p-4/b26-14-,29-15-,30-16-,33-21+,36-24-
• InChIKey: VMZXNTPLDHWCHR-WOPXWPOZSA-J
• XLogP: -5.79
• TPSA: 234.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.38
LogP ≤ 5	-5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;zinc;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-[C-oxido-N-(2-sulfonatoethyl)carbonimidoyl]-22H-porphyrin-2-yl]propanoate?

The IUPAC name of dipotassium;zinc;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-[C-oxido-N-(2-sulfonatoethyl)carbonimidoyl]-22H-porphyrin-2-yl]propanoate (CID 135474888) is dipotassium;zinc;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-[C-oxido-N-(2-sulfonatoethyl)carbonimidoyl]-22H-porphyrin-2-yl]propanoate.

What is the SMILES notation for dipotassium;zinc;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-[C-oxido-N-(2-sulfonatoethyl)carbonimidoyl]-22H-porphyrin-2-yl]propanoate?

The canonical SMILES for dipotassium;zinc;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-[C-oxido-N-(2-sulfonatoethyl)carbonimidoyl]-22H-porphyrin-2-yl]propanoate is CCC1=C(C)C2=N/C1=C\C1=N/C(=C(/CC(=O)OC)C3=N/C(=C\c4[nH]c(/c(=C(\C)[O-])c4C)=C\2)C(C)=C3CCC(=O)[O-])C(/C([O-])=N/CCS(=O)(=O)[O-])=C1C.[K+].[K+].[Zn+2].

What is the InChIKey of dipotassium;zinc;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-[C-oxido-N-(2-sulfonatoethyl)carbonimidoyl]-22H-porphyrin-2-yl]propanoate?

The InChIKey is VMZXNTPLDHWCHR-WOPXWPOZSA-J. The full InChI is InChI=1S/C37H41N5O9S.2K.Zn/c1-8-22-17(2)25-16-30-33(21(6)43)19(4)27(40-30)14-26-18(3)23(9-10-31(44)45)35(41-26)24(13-32(46)51-7)36-34(37(47)38-11-12-52(48,49)50)20(5)28(42-36)15-29(22)39-25;;;/h14-16,40,43H,8-13H2,1-7H3,(H,38,47)(H,44,45)(H,48,49,50);;;/q;2*+1;+2/p-4/b26-14-,29-15-,30-16-,33-21+,36-24-;;;.

What are the key properties of dipotassium;zinc;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-[C-oxido-N-(2-sulfonatoethyl)carbonimidoyl]-22H-porphyrin-2-yl]propanoate?

dipotassium;zinc;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-[C-oxido-N-(2-sulfonatoethyl)carbonimidoyl]-22H-porphyrin-2-yl]propanoate has a molecular weight of 871.38 g/mol, XLogP of -5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;zinc;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-[C-oxido-N-(2-sulfonatoethyl)carbonimidoyl]-22H-porphyrin-2-yl]propanoate is sourced from PubChem (CID 135474888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).