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

C34H38N4O6V — CID 87265126

IUPAC3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;vanadium
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.[V]
InChIInChI=1S/C34H38N4O6.V/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;/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;
InChIKeyZQSYRTMXDAAIQE-IDTMDVKXSA-N
MW649.64 g/mol
LogP6.63
Rot. Bonds8

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

3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;vanadium (PubChem CID 87265126) has the molecular formula C34H38N4O6V and a molecular weight of 649.64 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;vanadium.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;vanadium
PubChem CID87265126
Molecular FormulaC34H38N4O6V
Molecular Weight649.64 g/mol
Exact Mass649.22
IUPAC Name3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;vanadium
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.[V]
InChIInChI=1S/C34H38N4O6.V/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;/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;
InChIKeyZQSYRTMXDAAIQE-IDTMDVKXSA-N
XLogP6.63
TPSA172.42 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.64
LogP ≤ 56.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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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-22,23-dihydroporphyrin-2-yl]propanoic acid;vanadium?
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;vanadium (CID 87265126) is 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;vanadium.
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;vanadium?
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;vanadium 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.[V].
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;vanadium?
The InChIKey is ZQSYRTMXDAAIQE-IDTMDVKXSA-N. The full InChI is InChI=1S/C34H38N4O6.V/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;/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);/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;vanadium?
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;vanadium has a molecular weight of 649.64 g/mol, XLogP of 6.63, 8 rotatable bonds, 6 hydrogen bond donors, and 6 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;vanadium is sourced from PubChem (CID 87265126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).