methyl 3-[(1Z,4Z,10Z,14Z)-8,13-bis[(E)-N-hydroxy-C-methylcarbonimidoyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoate;nickel

C36H38N6NiO6-4 — CID 135421937

IUPACmethyl 3-[(1Z,4Z,10Z,14Z)-8,13-bis[(E)-N-hydroxy-C-methylcarbonimidoyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoate;nickel
SMILESCOC(=O)CCc1c2[n-]c(c1C)/C=c1\[n-]/c(c(C)c1/C(C)=N/O)=C\c1[n-]c(c(C)c1/C(C)=N/O)/C=c1\[n-]/c(c(CCC(=O)OC)c1C)=C\2.[Ni]
InChIInChI=1S/C36H38N6O6.Ni/c1-17-23(9-11-33(43)47-7)29-16-30-24(10-12-34(44)48-8)18(2)26(38-30)14-31-36(22(6)42-46)20(4)28(40-31)15-32-35(21(5)41-45)19(3)27(39-32)13-25(17)37-29;/h13-16H,9-12H2,1-8H3,(H2-4,37,38,39,40,41,42,45,46);/q-4;/b25-13-,26-14-,27-13-,28-15-,29-16-,30-16-,31-14-,32-15-;
InChIKeyLKYGYWWKSUILLQ-AXKRYSEESA-N
MW709.43 g/mol
LogP0.98
Rot. Bonds8

About methyl 3-[(1Z,4Z,10Z,14Z)-8,13-bis[(E)-N-hydroxy-C-methylcarbonimidoyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoate;nickel

methyl 3-[(1Z,4Z,10Z,14Z)-8,13-bis[(E)-N-hydroxy-C-methylcarbonimidoyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoate;nickel (PubChem CID 135421937) has the molecular formula C36H38N6NiO6-4 and a molecular weight of 709.43 g/mol. Its IUPAC name is methyl 3-[(1Z,4Z,10Z,14Z)-8,13-bis[(E)-N-hydroxy-C-methylcarbonimidoyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoate;nickel.

Molecular Properties

Compound Namemethyl 3-[(1Z,4Z,10Z,14Z)-8,13-bis[(E)-N-hydroxy-C-methylcarbonimidoyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoate;nickel
PubChem CID135421937
Molecular FormulaC36H38N6NiO6-4
Molecular Weight709.43 g/mol
Exact Mass708.22
IUPAC Namemethyl 3-[(1Z,4Z,10Z,14Z)-8,13-bis[(E)-N-hydroxy-C-methylcarbonimidoyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoate;nickel
SMILESCOC(=O)CCc1c2[n-]c(c1C)/C=c1\[n-]/c(c(C)c1/C(C)=N/O)=C\c1[n-]c(c(C)c1/C(C)=N/O)/C=c1\[n-]/c(c(CCC(=O)OC)c1C)=C\2.[Ni]
InChIInChI=1S/C36H38N6O6.Ni/c1-17-23(9-11-33(43)47-7)29-16-30-24(10-12-34(44)48-8)18(2)26(38-30)14-31-36(22(6)42-46)20(4)28(40-31)15-32-35(21(5)41-45)19(3)27(39-32)13-25(17)37-29;/h13-16H,9-12H2,1-8H3,(H2-4,37,38,39,40,41,42,45,46);/q-4;/b25-13-,26-14-,27-13-,28-15-,29-16-,30-16-,31-14-,32-15-;
InChIKeyLKYGYWWKSUILLQ-AXKRYSEESA-N
XLogP0.98
TPSA174.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.43
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[(1Z,4Z,10Z,14Z)-8,13-bis[(E)-N-hydroxy-C-methylcarbonimidoyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoate;nickel with MolForge

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Related Compounds

3-[(1Z,4Z,10Z,13R,14Z)-18-(2-carboxyethyl)-7,13-diethyl-12-hydroxy-3,8,13,17-tetramethyl-12H-porphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 11957365
3-[(1Z,3'S,4Z,10Z,12S,14Z)-18-(2-carboxyethyl)-7-ethyl-3,3',8,13,17-pentamethylspiro[13H-porphyrin-21,22,23,24-tetraide-12,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+)
CID 166643171
3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[porphyrin-21,22,23,24-tetraide-13,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+)
CID 164890053
3-[(1Z,4Z,14Z)-18-(2-carboxyethyl)-7-ethenyl-12-ethyl-3,8,13,17-tetramethyl-10,11-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 42626669
methyl 3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)propanoate
CID 59881578
methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
CID 71049848
copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 636312
methyl 3-(8-methyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoate
CID 116986532
methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate
CID 134633970
methyl 3-(2-methylnaphthalen-1-yl)propanoate
CID 82550347
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
dimethyl 4-methoxyiminoheptanedioate
CID 587685

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1Z,4Z,10Z,14Z)-8,13-bis[(E)-N-hydroxy-C-methylcarbonimidoyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoate;nickel?
The IUPAC name of methyl 3-[(1Z,4Z,10Z,14Z)-8,13-bis[(E)-N-hydroxy-C-methylcarbonimidoyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoate;nickel (CID 135421937) is methyl 3-[(1Z,4Z,10Z,14Z)-8,13-bis[(E)-N-hydroxy-C-methylcarbonimidoyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoate;nickel.
What is the SMILES notation for methyl 3-[(1Z,4Z,10Z,14Z)-8,13-bis[(E)-N-hydroxy-C-methylcarbonimidoyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoate;nickel?
The canonical SMILES for methyl 3-[(1Z,4Z,10Z,14Z)-8,13-bis[(E)-N-hydroxy-C-methylcarbonimidoyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoate;nickel is COC(=O)CCc1c2[n-]c(c1C)/C=c1\[n-]/c(c(C)c1/C(C)=N/O)=C\c1[n-]c(c(C)c1/C(C)=N/O)/C=c1\[n-]/c(c(CCC(=O)OC)c1C)=C\2.[Ni].
What is the InChIKey of methyl 3-[(1Z,4Z,10Z,14Z)-8,13-bis[(E)-N-hydroxy-C-methylcarbonimidoyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoate;nickel?
The InChIKey is LKYGYWWKSUILLQ-AXKRYSEESA-N. The full InChI is InChI=1S/C36H38N6O6.Ni/c1-17-23(9-11-33(43)47-7)29-16-30-24(10-12-34(44)48-8)18(2)26(38-30)14-31-36(22(6)42-46)20(4)28(40-31)15-32-35(21(5)41-45)19(3)27(39-32)13-25(17)37-29;/h13-16H,9-12H2,1-8H3,(H2-4,37,38,39,40,41,42,45,46);/q-4;/b25-13-,26-14-,27-13-,28-15-,29-16-,30-16-,31-14-,32-15-;.
What are the key properties of methyl 3-[(1Z,4Z,10Z,14Z)-8,13-bis[(E)-N-hydroxy-C-methylcarbonimidoyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoate;nickel?
methyl 3-[(1Z,4Z,10Z,14Z)-8,13-bis[(E)-N-hydroxy-C-methylcarbonimidoyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoate;nickel has a molecular weight of 709.43 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1Z,4Z,10Z,14Z)-8,13-bis[(E)-N-hydroxy-C-methylcarbonimidoyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoate;nickel is sourced from PubChem (CID 135421937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).