3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;2-(dimethylamino)ethanol

C38H49N5O7 — CID 137321791

IUPAC3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;2-(dimethylamino)ethanol
SMILESCC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C(C)O)c5C)C(C(C)O)=C4C)c(C)c3CCC(=O)O.CN(C)CCO
InChIInChI=1S/C34H38N4O6.C4H11NO/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;1-5(2)3-4-6/h11-14,19-20,35,38-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);6H,3-4H2,1-2H3/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;
InChIKeySOMSAAACDDTGSJ-IDTMDVKXSA-N
MW687.84 g/mol
LogP5.65
Rot. Bonds10

About 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;2-(dimethylamino)ethanol

3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;2-(dimethylamino)ethanol (PubChem CID 137321791) has the molecular formula C38H49N5O7 and a molecular weight of 687.84 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;2-(dimethylamino)ethanol.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;2-(dimethylamino)ethanol
PubChem CID137321791
Molecular FormulaC38H49N5O7
Molecular Weight687.84 g/mol
Exact Mass687.36
IUPAC Name3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;2-(dimethylamino)ethanol
SMILESCC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C(C)O)c5C)C(C(C)O)=C4C)c(C)c3CCC(=O)O.CN(C)CCO
InChIInChI=1S/C34H38N4O6.C4H11NO/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;1-5(2)3-4-6/h11-14,19-20,35,38-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);6H,3-4H2,1-2H3/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;
InChIKeySOMSAAACDDTGSJ-IDTMDVKXSA-N
XLogP5.65
TPSA195.89 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 55.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;2-(dimethylamino)ethanol?
The IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;2-(dimethylamino)ethanol (CID 137321791) is 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;2-(dimethylamino)ethanol.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;2-(dimethylamino)ethanol?
The canonical SMILES for 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;2-(dimethylamino)ethanol is CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C(C)O)c5C)C(C(C)O)=C4C)c(C)c3CCC(=O)O.CN(C)CCO.
What is the InChIKey of 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;2-(dimethylamino)ethanol?
The InChIKey is SOMSAAACDDTGSJ-IDTMDVKXSA-N. The full InChI is InChI=1S/C34H38N4O6.C4H11NO/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;1-5(2)3-4-6/h11-14,19-20,35,38-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);6H,3-4H2,1-2H3/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-21,23-dihydroporphyrin-2-yl]propanoic acid;2-(dimethylamino)ethanol?
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;2-(dimethylamino)ethanol has a molecular weight of 687.84 g/mol, XLogP of 5.65, 10 rotatable bonds, 7 hydrogen bond donors, and 8 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-21,23-dihydroporphyrin-2-yl]propanoic acid;2-(dimethylamino)ethanol is sourced from PubChem (CID 137321791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).