[(E)-3-[(7S,8S)-17-ethyl-3,7,10,13,18-pentamethyl-8-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-12-[2-(trimethylazaniumyl)ethoxycarbonyl]-7,8,21,24-tetrahydroporphyrin-2-yl]prop-2-enyl]-trimethylazanium

C47H70N7O4+3 — CID 102516291

IUPAC[(E)-3-[(7S,8S)-17-ethyl-3,7,10,13,18-pentamethyl-8-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-12-[2-(trimethylazaniumyl)ethoxycarbonyl]-7,8,21,24-tetrahydroporphyrin-2-yl]prop-2-enyl]-trimethylazanium
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5C(=O)OCC[N+](C)(C)C)[C@@H](CCC(=O)OCC[N+](C)(C)C)[C@@H]4C)c(C)c3/C=C/C[N+](C)(C)C
InChIInChI=1S/C47H69N7O4/c1-16-34-29(2)38-27-42-35(18-17-21-52(7,8)9)30(3)37(49-42)26-39-31(4)36(19-20-43(55)57-24-22-53(10,11)12)45(50-39)33(6)46-44(47(56)58-25-23-54(13,14)15)32(5)40(51-46)28-41(34)48-38/h17-18,26-28,31,36H,16,19-25H2,1-15H3,(H-,48,49,50,51,56)/q+2/p+1/b18-17+/t31-,36-/m0/s1
InChIKeyJYHPDTPPCCMCHW-NBMFBORISA-O
MW797.12 g/mol
LogP7.62
Rot. Bonds14

About [(E)-3-[(7S,8S)-17-ethyl-3,7,10,13,18-pentamethyl-8-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-12-[2-(trimethylazaniumyl)ethoxycarbonyl]-7,8,21,24-tetrahydroporphyrin-2-yl]prop-2-enyl]-trimethylazanium

[(E)-3-[(7S,8S)-17-ethyl-3,7,10,13,18-pentamethyl-8-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-12-[2-(trimethylazaniumyl)ethoxycarbonyl]-7,8,21,24-tetrahydroporphyrin-2-yl]prop-2-enyl]-trimethylazanium (PubChem CID 102516291) has the molecular formula C47H70N7O4+3 and a molecular weight of 797.12 g/mol. Its IUPAC name is [(E)-3-[(7S,8S)-17-ethyl-3,7,10,13,18-pentamethyl-8-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-12-[2-(trimethylazaniumyl)ethoxycarbonyl]-7,8,21,24-tetrahydroporphyrin-2-yl]prop-2-enyl]-trimethylazanium.

Molecular Properties

Compound Name[(E)-3-[(7S,8S)-17-ethyl-3,7,10,13,18-pentamethyl-8-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-12-[2-(trimethylazaniumyl)ethoxycarbonyl]-7,8,21,24-tetrahydroporphyrin-2-yl]prop-2-enyl]-trimethylazanium
PubChem CID102516291
Molecular FormulaC47H70N7O4+3
Molecular Weight797.12 g/mol
Exact Mass796.55
IUPAC Name[(E)-3-[(7S,8S)-17-ethyl-3,7,10,13,18-pentamethyl-8-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-12-[2-(trimethylazaniumyl)ethoxycarbonyl]-7,8,21,24-tetrahydroporphyrin-2-yl]prop-2-enyl]-trimethylazanium
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5C(=O)OCC[N+](C)(C)C)[C@@H](CCC(=O)OCC[N+](C)(C)C)[C@@H]4C)c(C)c3/C=C/C[N+](C)(C)C
InChIInChI=1S/C47H69N7O4/c1-16-34-29(2)38-27-42-35(18-17-21-52(7,8)9)30(3)37(49-42)26-39-31(4)36(19-20-43(55)57-24-22-53(10,11)12)45(50-39)33(6)46-44(47(56)58-25-23-54(13,14)15)32(5)40(51-46)28-41(34)48-38/h17-18,26-28,31,36H,16,19-25H2,1-15H3,(H-,48,49,50,51,56)/q+2/p+1/b18-17+/t31-,36-/m0/s1
InChIKeyJYHPDTPPCCMCHW-NBMFBORISA-O
XLogP7.62
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.12
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(E)-3-[(7S,8S)-17-ethyl-3,7,10,13,18-pentamethyl-8-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-12-[2-(trimethylazaniumyl)ethoxycarbonyl]-7,8,21,24-tetrahydroporphyrin-2-yl]prop-2-enyl]-trimethylazanium with MolForge

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Related Compounds

2-[3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-18,20-bis[2-(trimethylazaniumyl)ethoxycarbonyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoyloxy]ethyl-trimethylazanium
CID 102470289
2-(dimethylamino)ethyl (17S,18S)-20-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-18-[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 102397315
methyl 7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 14843735
methyl (17S,18S)-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[(E)-2-pyridin-4-ylethenyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 118727841
copper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 52919925
methyl 3-[(2S,3S)-8,13-diethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 174108947
methyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate
CID 59984365
3-[[(17S,18S)-7-ethyl-12-[(E)-hex-1-enyl]-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propanoic acid
CID 162782663
methyl (2S,3S)-17-ethenyl-12-ethyl-7-(ethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-carboxylate
CID 10722762
2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethyl-trimethylazanium
CID 164708432
methyl (17S,18S)-12-ethenyl-7-ethyl-20-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 171648589
2-[2-[2-(2-acetyloxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11,16-diethyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate
CID 102404507

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(7S,8S)-17-ethyl-3,7,10,13,18-pentamethyl-8-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-12-[2-(trimethylazaniumyl)ethoxycarbonyl]-7,8,21,24-tetrahydroporphyrin-2-yl]prop-2-enyl]-trimethylazanium?
The IUPAC name of [(E)-3-[(7S,8S)-17-ethyl-3,7,10,13,18-pentamethyl-8-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-12-[2-(trimethylazaniumyl)ethoxycarbonyl]-7,8,21,24-tetrahydroporphyrin-2-yl]prop-2-enyl]-trimethylazanium (CID 102516291) is [(E)-3-[(7S,8S)-17-ethyl-3,7,10,13,18-pentamethyl-8-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-12-[2-(trimethylazaniumyl)ethoxycarbonyl]-7,8,21,24-tetrahydroporphyrin-2-yl]prop-2-enyl]-trimethylazanium.
What is the SMILES notation for [(E)-3-[(7S,8S)-17-ethyl-3,7,10,13,18-pentamethyl-8-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-12-[2-(trimethylazaniumyl)ethoxycarbonyl]-7,8,21,24-tetrahydroporphyrin-2-yl]prop-2-enyl]-trimethylazanium?
The canonical SMILES for [(E)-3-[(7S,8S)-17-ethyl-3,7,10,13,18-pentamethyl-8-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-12-[2-(trimethylazaniumyl)ethoxycarbonyl]-7,8,21,24-tetrahydroporphyrin-2-yl]prop-2-enyl]-trimethylazanium is CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5C(=O)OCC[N+](C)(C)C)[C@@H](CCC(=O)OCC[N+](C)(C)C)[C@@H]4C)c(C)c3/C=C/C[N+](C)(C)C.
What is the InChIKey of [(E)-3-[(7S,8S)-17-ethyl-3,7,10,13,18-pentamethyl-8-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-12-[2-(trimethylazaniumyl)ethoxycarbonyl]-7,8,21,24-tetrahydroporphyrin-2-yl]prop-2-enyl]-trimethylazanium?
The InChIKey is JYHPDTPPCCMCHW-NBMFBORISA-O. The full InChI is InChI=1S/C47H69N7O4/c1-16-34-29(2)38-27-42-35(18-17-21-52(7,8)9)30(3)37(49-42)26-39-31(4)36(19-20-43(55)57-24-22-53(10,11)12)45(50-39)33(6)46-44(47(56)58-25-23-54(13,14)15)32(5)40(51-46)28-41(34)48-38/h17-18,26-28,31,36H,16,19-25H2,1-15H3,(H-,48,49,50,51,56)/q+2/p+1/b18-17+/t31-,36-/m0/s1.
What are the key properties of [(E)-3-[(7S,8S)-17-ethyl-3,7,10,13,18-pentamethyl-8-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-12-[2-(trimethylazaniumyl)ethoxycarbonyl]-7,8,21,24-tetrahydroporphyrin-2-yl]prop-2-enyl]-trimethylazanium?
[(E)-3-[(7S,8S)-17-ethyl-3,7,10,13,18-pentamethyl-8-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-12-[2-(trimethylazaniumyl)ethoxycarbonyl]-7,8,21,24-tetrahydroporphyrin-2-yl]prop-2-enyl]-trimethylazanium has a molecular weight of 797.12 g/mol, XLogP of 7.62, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(7S,8S)-17-ethyl-3,7,10,13,18-pentamethyl-8-[3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl]-12-[2-(trimethylazaniumyl)ethoxycarbonyl]-7,8,21,24-tetrahydroporphyrin-2-yl]prop-2-enyl]-trimethylazanium is sourced from PubChem (CID 102516291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).