3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride

C30H32Cl2N4O4 — CID 21118834

IUPAC3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
SMILESCC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)O.Cl.Cl
InChIInChI=1S/C30H30N4O4.2ClH/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;;/h9-14,31-32H,5-8H2,1-4H3,(H,35,36)(H,37,38);2*1H/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;;
InChIKeyWHBYKWKOLACDOX-YEGLKJMZSA-N
MW583.52 g/mol
LogP7.37
Rot. Bonds6

About 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride

3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride (PubChem CID 21118834) has the molecular formula C30H32Cl2N4O4 and a molecular weight of 583.52 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
PubChem CID21118834
Molecular FormulaC30H32Cl2N4O4
Molecular Weight583.52 g/mol
Exact Mass582.18
IUPAC Name3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
SMILESCC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)O.Cl.Cl
InChIInChI=1S/C30H30N4O4.2ClH/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;;/h9-14,31-32H,5-8H2,1-4H3,(H,35,36)(H,37,38);2*1H/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;;
InChIKeyWHBYKWKOLACDOX-YEGLKJMZSA-N
XLogP7.37
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.52
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride?
The IUPAC name of 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride (CID 21118834) is 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride?
The canonical SMILES for 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride is CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)O.Cl.Cl.
What is the InChIKey of 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride?
The InChIKey is WHBYKWKOLACDOX-YEGLKJMZSA-N. The full InChI is InChI=1S/C30H30N4O4.2ClH/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;;/h9-14,31-32H,5-8H2,1-4H3,(H,35,36)(H,37,38);2*1H/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;;.
What are the key properties of 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride?
3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride has a molecular weight of 583.52 g/mol, XLogP of 7.37, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride is sourced from PubChem (CID 21118834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).