3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate;iron(3+);chloride

C34H50ClFeN4O4 — CID 133109945

IUPAC3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate;iron(3+);chloride
SMILESC=CC1=C(C)C2CC3NC(CC4NC(CC5NC(CC1N2)C(C)C5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)C(C)C3C=C.[Cl-].[Fe+3]
InChIInChI=1S/C34H52N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,17,20-21,24-32,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42);1H;/q;;+3/p-3
InChIKeyDPHNWLLCUZFMDK-UHFFFAOYSA-K
MW670.10 g/mol
LogP-1.51
Rot. Bonds8

About 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate;iron(3+);chloride

3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate;iron(3+);chloride (PubChem CID 133109945) has the molecular formula C34H50ClFeN4O4 and a molecular weight of 670.10 g/mol. Its IUPAC name is 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate;iron(3+);chloride.

Molecular Properties

Compound Name3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate;iron(3+);chloride
PubChem CID133109945
Molecular FormulaC34H50ClFeN4O4
Molecular Weight670.10 g/mol
Exact Mass669.29
IUPAC Name3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate;iron(3+);chloride
SMILESC=CC1=C(C)C2CC3NC(CC4NC(CC5NC(CC1N2)C(C)C5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)C(C)C3C=C.[Cl-].[Fe+3]
InChIInChI=1S/C34H52N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,17,20-21,24-32,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42);1H;/q;;+3/p-3
InChIKeyDPHNWLLCUZFMDK-UHFFFAOYSA-K
XLogP-1.51
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.10
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate;iron(3+);chloride with MolForge

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Related Compounds

Protoporphyrin Ix Containing Indium
CID 139033343
Tetramethyl 3,3',3'',3'''-(3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,17,18,19,20,22,24-octadecahydroporphyrin-2,7,12,18-tetrayl)tetrapropanoate
CID 49822938
3-[7,18-Bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
CID 165367795
apoheme L
CID 139032851
3-[18-(2-Carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoate;cobalt(2+)
CID 139032872
3-[18-(2-Carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
CID 139032954
Disodium;3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoate
CID 45051764
3-[8,13,18-Tris(2-carboxyethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,17,18,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
CID 49791662
3-[7,18-Bis(2-carboxyethyl)-3-(carboxymethyl)-12-ethyl-8,13,17-trimethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
CID 49791741
3-[18-(2-Carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+)
CID 49822553
3-[18-(2-Carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
CID 49822554
3-[18-(2-Carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,17,18,19,20,22,23-octadecahydroporphyrin-21,24-diid-2-yl]propanoate;cobalt(2+);hydron
CID 49822579

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate;iron(3+);chloride?
The IUPAC name of 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate;iron(3+);chloride (CID 133109945) is 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate;iron(3+);chloride.
What is the SMILES notation for 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate;iron(3+);chloride?
The canonical SMILES for 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate;iron(3+);chloride is C=CC1=C(C)C2CC3NC(CC4NC(CC5NC(CC1N2)C(C)C5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)C(C)C3C=C.[Cl-].[Fe+3].
What is the InChIKey of 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate;iron(3+);chloride?
The InChIKey is DPHNWLLCUZFMDK-UHFFFAOYSA-K. The full InChI is InChI=1S/C34H52N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,17,20-21,24-32,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42);1H;/q;;+3/p-3.
What are the key properties of 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate;iron(3+);chloride?
3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate;iron(3+);chloride has a molecular weight of 670.10 g/mol, XLogP of -1.51, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate;iron(3+);chloride is sourced from PubChem (CID 133109945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).