2-N,2-N,12-N,12-N-tetrakis(2-methoxyethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide

C38H52N6O6 — CID 46888630

IUPAC2-N,2-N,12-N,12-N-tetrakis(2-methoxyethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide
SMILESCOCCN(CCOC)C(=O)c1cc2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)cc4C(=O)N(CCOC)CCOC)CC3(C)C
InChIInChI=1S/C38H52N6O6/c1-37(2)23-27-19-31-30(36(46)44(11-15-49-7)12-16-50-8)18-26(40-31)22-34-38(3,4)24-28(42-34)20-32-29(17-25(39-32)21-33(37)41-27)35(45)43(9-13-47-5)10-14-48-6/h17-22,39-40H,9-16,23-24H2,1-8H3/b25-21-,26-22-,27-19-,28-20-,31-19-,32-20-,33-21-,34-22-
InChIKeyIAWMEPSYBZZULY-RHDSAATJSA-N
MW688.87 g/mol
LogP4.83
Rot. Bonds14

About 2-N,2-N,12-N,12-N-tetrakis(2-methoxyethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide

2-N,2-N,12-N,12-N-tetrakis(2-methoxyethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide (PubChem CID 46888630) has the molecular formula C38H52N6O6 and a molecular weight of 688.87 g/mol. Its IUPAC name is 2-N,2-N,12-N,12-N-tetrakis(2-methoxyethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide.

Molecular Properties

Compound Name2-N,2-N,12-N,12-N-tetrakis(2-methoxyethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide
PubChem CID46888630
Molecular FormulaC38H52N6O6
Molecular Weight688.87 g/mol
Exact Mass688.39
IUPAC Name2-N,2-N,12-N,12-N-tetrakis(2-methoxyethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide
SMILESCOCCN(CCOC)C(=O)c1cc2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)cc4C(=O)N(CCOC)CCOC)CC3(C)C
InChIInChI=1S/C38H52N6O6/c1-37(2)23-27-19-31-30(36(46)44(11-15-49-7)12-16-50-8)18-26(40-31)22-34-38(3,4)24-28(42-34)20-32-29(17-25(39-32)21-33(37)41-27)35(45)43(9-13-47-5)10-14-48-6/h17-22,39-40H,9-16,23-24H2,1-8H3/b25-21-,26-22-,27-19-,28-20-,31-19-,32-20-,33-21-,34-22-
InChIKeyIAWMEPSYBZZULY-RHDSAATJSA-N
XLogP4.83
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.87
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N,2-N,12-N,12-N-tetrakis(2-methoxyethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,12-N,12-N-tetrakis(2-methoxyethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide?
The IUPAC name of 2-N,2-N,12-N,12-N-tetrakis(2-methoxyethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide (CID 46888630) is 2-N,2-N,12-N,12-N-tetrakis(2-methoxyethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide.
What is the SMILES notation for 2-N,2-N,12-N,12-N-tetrakis(2-methoxyethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide?
The canonical SMILES for 2-N,2-N,12-N,12-N-tetrakis(2-methoxyethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide is COCCN(CCOC)C(=O)c1cc2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)cc4C(=O)N(CCOC)CCOC)CC3(C)C.
What is the InChIKey of 2-N,2-N,12-N,12-N-tetrakis(2-methoxyethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide?
The InChIKey is IAWMEPSYBZZULY-RHDSAATJSA-N. The full InChI is InChI=1S/C38H52N6O6/c1-37(2)23-27-19-31-30(36(46)44(11-15-49-7)12-16-50-8)18-26(40-31)22-34-38(3,4)24-28(42-34)20-32-29(17-25(39-32)21-33(37)41-27)35(45)43(9-13-47-5)10-14-48-6/h17-22,39-40H,9-16,23-24H2,1-8H3/b25-21-,26-22-,27-19-,28-20-,31-19-,32-20-,33-21-,34-22-.
What are the key properties of 2-N,2-N,12-N,12-N-tetrakis(2-methoxyethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide?
2-N,2-N,12-N,12-N-tetrakis(2-methoxyethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide has a molecular weight of 688.87 g/mol, XLogP of 4.83, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,12-N,12-N-tetrakis(2-methoxyethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide is sourced from PubChem (CID 46888630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).