3-[3-[10,15,20-tris[1-[3-(2,2-dimethylpropanoyloxy)propyl]pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propyl 2,2-dimethylpropanoate

C72H86N8O8+4 — CID 135873897

IUPAC3-[3-[10,15,20-tris[1-[3-(2,2-dimethylpropanoyloxy)propyl]pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CCCOC(=O)C(C)(C)C)c4)c4ccc([nH]4)c(-c4ccc[n+](CCCOC(=O)C(C)(C)C)c4)c4nc(c(-c5ccc[n+](CCCOC(=O)C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C72H86N8O8/c1-69(2,3)65(81)85-41-17-37-77-33-13-21-49(45-77)61-53-25-27-55(73-53)62(50-22-14-34-78(46-50)38-18-42-86-66(82)70(4,5)6)57-29-31-59(75-57)64(52-24-16-36-80(48-52)40-20-44-88-68(84)72(10,11)12)60-32-30-58(76-60)63(56-28-26-54(61)74-56)51-23-15-35-79(47-51)39-19-43-87-67(83)71(7,8)9/h13-16,21-36,45-48,73,76H,17-20,37-44H2,1-12H3/q+4/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-
InChIKeyJBOIQXOGXBIANY-WJVFOVLXSA-N
MW1191.53 g/mol
LogP12.39
Rot. Bonds20

About 3-[3-[10,15,20-tris[1-[3-(2,2-dimethylpropanoyloxy)propyl]pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propyl 2,2-dimethylpropanoate

3-[3-[10,15,20-tris[1-[3-(2,2-dimethylpropanoyloxy)propyl]pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propyl 2,2-dimethylpropanoate (PubChem CID 135873897) has the molecular formula C72H86N8O8+4 and a molecular weight of 1191.53 g/mol. Its IUPAC name is 3-[3-[10,15,20-tris[1-[3-(2,2-dimethylpropanoyloxy)propyl]pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[3-[10,15,20-tris[1-[3-(2,2-dimethylpropanoyloxy)propyl]pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propyl 2,2-dimethylpropanoate
PubChem CID135873897
Molecular FormulaC72H86N8O8+4
Molecular Weight1191.53 g/mol
Exact Mass1190.65
IUPAC Name3-[3-[10,15,20-tris[1-[3-(2,2-dimethylpropanoyloxy)propyl]pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CCCOC(=O)C(C)(C)C)c4)c4ccc([nH]4)c(-c4ccc[n+](CCCOC(=O)C(C)(C)C)c4)c4nc(c(-c5ccc[n+](CCCOC(=O)C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C72H86N8O8/c1-69(2,3)65(81)85-41-17-37-77-33-13-21-49(45-77)61-53-25-27-55(73-53)62(50-22-14-34-78(46-50)38-18-42-86-66(82)70(4,5)6)57-29-31-59(75-57)64(52-24-16-36-80(48-52)40-20-44-88-68(84)72(10,11)12)60-32-30-58(76-60)63(56-28-26-54(61)74-56)51-23-15-35-79(47-51)39-19-43-87-67(83)71(7,8)9/h13-16,21-36,45-48,73,76H,17-20,37-44H2,1-12H3/q+4/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-
InChIKeyJBOIQXOGXBIANY-WJVFOVLXSA-N
XLogP12.39
TPSA178.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001191.53
LogP ≤ 512.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[3-[10,15,20-tris[1-[3-(2,2-dimethylpropanoyloxy)propyl]pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

3-[3-[10,15,20-tris[1-(2-carboxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propanoic acid
CID 135837158
5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin
CID 135837153
5,10,15,20-tetrakis(1-pent-4-enylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin
CID 10534386
5,10,15-tris[1-(2-methoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-methoxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin
CID 135953384
N-(2-methoxyethyl)-2-[3-[10,15,20-tris[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetamide
CID 135953387
5-[4-[10,15,20-tris[1-(4-carboxybutyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]pentanoic acid
CID 10606457
3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 135488197
5,10,15,20-tetrakis(1-octylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 10191876
2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 162769066
4-[15-[1-[6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 177398469
2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol
CID 3378848
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341

Frequently Asked Questions

What is the IUPAC name of 3-[3-[10,15,20-tris[1-[3-(2,2-dimethylpropanoyloxy)propyl]pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[3-[10,15,20-tris[1-[3-(2,2-dimethylpropanoyloxy)propyl]pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propyl 2,2-dimethylpropanoate (CID 135873897) is 3-[3-[10,15,20-tris[1-[3-(2,2-dimethylpropanoyloxy)propyl]pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[3-[10,15,20-tris[1-[3-(2,2-dimethylpropanoyloxy)propyl]pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[3-[10,15,20-tris[1-[3-(2,2-dimethylpropanoyloxy)propyl]pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CCCOC(=O)C(C)(C)C)c4)c4ccc([nH]4)c(-c4ccc[n+](CCCOC(=O)C(C)(C)C)c4)c4nc(c(-c5ccc[n+](CCCOC(=O)C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 3-[3-[10,15,20-tris[1-[3-(2,2-dimethylpropanoyloxy)propyl]pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is JBOIQXOGXBIANY-WJVFOVLXSA-N. The full InChI is InChI=1S/C72H86N8O8/c1-69(2,3)65(81)85-41-17-37-77-33-13-21-49(45-77)61-53-25-27-55(73-53)62(50-22-14-34-78(46-50)38-18-42-86-66(82)70(4,5)6)57-29-31-59(75-57)64(52-24-16-36-80(48-52)40-20-44-88-68(84)72(10,11)12)60-32-30-58(76-60)63(56-28-26-54(61)74-56)51-23-15-35-79(47-51)39-19-43-87-67(83)71(7,8)9/h13-16,21-36,45-48,73,76H,17-20,37-44H2,1-12H3/q+4/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-.
What are the key properties of 3-[3-[10,15,20-tris[1-[3-(2,2-dimethylpropanoyloxy)propyl]pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propyl 2,2-dimethylpropanoate?
3-[3-[10,15,20-tris[1-[3-(2,2-dimethylpropanoyloxy)propyl]pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 1191.53 g/mol, XLogP of 12.39, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[10,15,20-tris[1-[3-(2,2-dimethylpropanoyloxy)propyl]pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 135873897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).