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

C48H70N7O6+3 — CID 102470289

IUPAC2-[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
SMILESC=Cc1c(C)c2cc3nc(c(C(=O)OCC[N+](C)(C)C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OCC[N+](C)(C)C)[C@@H](CCC(=O)OCC[N+](C)(C)C)[C@@H]3C
InChIInChI=1S/C48H68N7O6/c1-16-33-29(3)36-26-38-31(5)35(18-19-42(56)59-23-20-53(7,8)9)45(51-38)44(48(58)61-25-22-55(13,14)15)46-43(47(57)60-24-21-54(10,11)12)32(6)39(52-46)28-41-34(17-2)30(4)37(50-41)27-40(33)49-36/h16,26-28,31,35H,1,17-25H2,2-15H3/q+1/p+2/t31-,35-/m0/s1
InChIKeyDQBKETVRGRVSET-ZJJOJAIXSA-P
MW841.13 g/mol
LogP7.10
Rot. Bonds16

About 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

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 (PubChem CID 102470289) has the molecular formula C48H70N7O6+3 and a molecular weight of 841.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID102470289
Molecular FormulaC48H70N7O6+3
Molecular Weight841.13 g/mol
Exact Mass840.54
IUPAC Name2-[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
SMILESC=Cc1c(C)c2cc3nc(c(C(=O)OCC[N+](C)(C)C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OCC[N+](C)(C)C)[C@@H](CCC(=O)OCC[N+](C)(C)C)[C@@H]3C
InChIInChI=1S/C48H68N7O6/c1-16-33-29(3)36-26-38-31(5)35(18-19-42(56)59-23-20-53(7,8)9)45(51-38)44(48(58)61-25-22-55(13,14)15)46-43(47(57)60-24-21-54(10,11)12)32(6)39(52-46)28-41-34(17-2)30(4)37(50-41)27-40(33)49-36/h16,26-28,31,35H,1,17-25H2,2-15H3/q+1/p+2/t31-,35-/m0/s1
InChIKeyDQBKETVRGRVSET-ZJJOJAIXSA-P
XLogP7.10
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.13
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[(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
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 (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
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
dimethyl (17S,18S)-18-[3-(2-aminoanilino)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate
CID 164615752
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
(17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 10747223
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
methyl (17S,18S)-12-ethenyl-7-ethyl-18-(2-hydroxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 59037510
methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 168897478
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Cc1c(C)c2cc3nc(c(C(=O)OCC[N+](C)(C)C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OCC[N+](C)(C)C)[C@@H](CCC(=O)OCC[N+](C)(C)C)[C@@H]3C.
What is the InChIKey of 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?
The InChIKey is DQBKETVRGRVSET-ZJJOJAIXSA-P. The full InChI is InChI=1S/C48H68N7O6/c1-16-33-29(3)36-26-38-31(5)35(18-19-42(56)59-23-20-53(7,8)9)45(51-38)44(48(58)61-25-22-55(13,14)15)46-43(47(57)60-24-21-54(10,11)12)32(6)39(52-46)28-41-34(17-2)30(4)37(50-41)27-40(33)49-36/h16,26-28,31,35H,1,17-25H2,2-15H3/q+1/p+2/t31-,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 841.13 g/mol, XLogP of 7.10, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102470289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).