3-[10-(6-amino-1-hydroxyhexylidene)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid

C40H45N5O5 — CID 173332723

About 3-[10-(6-amino-1-hydroxyhexylidene)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid

3-[10-(6-amino-1-hydroxyhexylidene)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid (PubChem CID 173332723) has the molecular formula C40H45N5O5 and a molecular weight of 675.83 g/mol. Its IUPAC name is 3-[10-(6-amino-1-hydroxyhexylidene)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[10-(6-amino-1-hydroxyhexylidene)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid
• PubChem CID: 173332723
• Molecular Formula: C40H45N5O5
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.34
• IUPAC Name: 3-[10-(6-amino-1-hydroxyhexylidene)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid
• SMILES: C=CC1=C(C)/C2=C/C3=N/C(=C\c4[nH]c(c(C)c4CCC(=O)O)/C=C4\N=C(C(C)=C4C=C)C(=C(O)CCCCCN)C1=N2)C(CCC(=O)O)=C3C
• InChI: InChI=1S/C40H45N5O5/c1-7-25-24(6)39-38(35(46)12-10-9-11-17-41)40-26(8-2)21(3)31(44-40)18-29-22(4)27(13-15-36(47)48)33(42-29)20-34-28(14-16-37(49)50)23(5)30(43-34)19-32(25)45-39/h7-8,18-20,43,46H,1-2,9-17,41H2,3-6H3,(H,47,48)(H,49,50)/b31-18-,32-19-,33-20-,38-35?
• InChIKey: SIEMYWHLVPXTML-DQBOESKISA-N
• XLogP: 7.80
• TPSA: 173.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[10-(6-amino-1-hydroxyhexylidene)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[10-(6-amino-1-hydroxyhexylidene)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid (CID 173332723) is 3-[10-(6-amino-1-hydroxyhexylidene)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[10-(6-amino-1-hydroxyhexylidene)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[10-(6-amino-1-hydroxyhexylidene)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid is C=CC1=C(C)/C2=C/C3=N/C(=C\c4[nH]c(c(C)c4CCC(=O)O)/C=C4\N=C(C(C)=C4C=C)C(=C(O)CCCCCN)C1=N2)C(CCC(=O)O)=C3C.

What is the InChIKey of 3-[10-(6-amino-1-hydroxyhexylidene)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid?

The InChIKey is SIEMYWHLVPXTML-DQBOESKISA-N. The full InChI is InChI=1S/C40H45N5O5/c1-7-25-24(6)39-38(35(46)12-10-9-11-17-41)40-26(8-2)21(3)31(44-40)18-29-22(4)27(13-15-36(47)48)33(42-29)20-34-28(14-16-37(49)50)23(5)30(43-34)19-32(25)45-39/h7-8,18-20,43,46H,1-2,9-17,41H2,3-6H3,(H,47,48)(H,49,50)/b31-18-,32-19-,33-20-,38-35?.

What are the key properties of 3-[10-(6-amino-1-hydroxyhexylidene)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid?

3-[10-(6-amino-1-hydroxyhexylidene)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid has a molecular weight of 675.83 g/mol, XLogP of 7.80, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[10-(6-amino-1-hydroxyhexylidene)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid is sourced from PubChem (CID 173332723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).