3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol;1-propoxypropane

C44H63N5O9 — CID 67877621

IUPAC3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol;1-propoxypropane
SMILESCC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(C)O)c(C)c4C(C)O)C(C)=C3CCC(=O)O.CCCOCCC.OCCNCCO
InChIInChI=1S/C34H38N4O6.C6H14O.C4H11NO2/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;1-3-5-7-6-4-2;6-3-1-5-2-4-7/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);3-6H2,1-2H3;5-7H,1-4H2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;;
InChIKeyQHJNKUUVIPIVKX-UDHHKLSBSA-N
MW806.01 g/mol
LogP7.01
Rot. Bonds16

About 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol;1-propoxypropane

3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol;1-propoxypropane (PubChem CID 67877621) has the molecular formula C44H63N5O9 and a molecular weight of 806.01 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol;1-propoxypropane.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol;1-propoxypropane
PubChem CID67877621
Molecular FormulaC44H63N5O9
Molecular Weight806.01 g/mol
Exact Mass805.46
IUPAC Name3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol;1-propoxypropane
SMILESCC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(C)O)c(C)c4C(C)O)C(C)=C3CCC(=O)O.CCCOCCC.OCCNCCO
InChIInChI=1S/C34H38N4O6.C6H14O.C4H11NO2/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;1-3-5-7-6-4-2;6-3-1-5-2-4-7/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);3-6H2,1-2H3;5-7H,1-4H2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;;
InChIKeyQHJNKUUVIPIVKX-UDHHKLSBSA-N
XLogP7.01
TPSA234.14 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.01
LogP ≤ 57.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol;1-propoxypropane with MolForge

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Related Compounds

3-[18-(2-carboxyethyl)-8,13-bis[(1R)-1-hydroxyethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 7129833
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;chromium
CID 87265189
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;vanadium
CID 87265126
3-[18-(2-carboxyethyl)-8-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,7,12,17-tetramethyl-13-[1-(2-propoxyethoxy)ethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 157113373
sodium;3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;hydride;mercury
CID 173140938
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(prop-1-ene)
CID 67887958
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[18-(2-carboxyethyl)-8-ethyl-13-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 50913330
3-[18-(2-carboxylatoethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate;nickel(2+)
CID 87265171
3-[18-(2-carboxyethyl)-7-(1-hydroxyethyl)-12-(1-methoxyethyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 171688032
3-[3,7,12,17-tetramethyl-18-(3-oxo-3-sulfanylpropyl)-8,13-bis(1-pentoxyethyl)-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 101498013
3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(4-oxopentan-2-yl)-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 10327199
3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 11389186

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol;1-propoxypropane?
The IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol;1-propoxypropane (CID 67877621) is 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol;1-propoxypropane.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol;1-propoxypropane?
The canonical SMILES for 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol;1-propoxypropane is CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(C)O)c(C)c4C(C)O)C(C)=C3CCC(=O)O.CCCOCCC.OCCNCCO.
What is the InChIKey of 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol;1-propoxypropane?
The InChIKey is QHJNKUUVIPIVKX-UDHHKLSBSA-N. The full InChI is InChI=1S/C34H38N4O6.C6H14O.C4H11NO2/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;1-3-5-7-6-4-2;6-3-1-5-2-4-7/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);3-6H2,1-2H3;5-7H,1-4H2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;;.
What are the key properties of 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol;1-propoxypropane?
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol;1-propoxypropane has a molecular weight of 806.01 g/mol, XLogP of 7.01, 16 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol;1-propoxypropane is sourced from PubChem (CID 67877621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).