[4-[2-[2-[2-[[2-[7-carboxy-3-[3-[2-[2-[2-[4-[chloro(triphenyl)-λ5-phosphanyl]butanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-triphenylphosphanium

C90H104ClN8O10P2+ — CID 176914261

IUPAC[4-[2-[2-[2-[[2-[7-carboxy-3-[3-[2-[2-[2-[4-[chloro(triphenyl)-λ5-phosphanyl]butanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-triphenylphosphanium
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)NCCOCCOCCNC(=O)CCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)O)C(CCC(=O)NCCOCCOCCNC(=O)CCCP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1)C3C
InChIInChI=1S/C90H103ClN8O10P2/c1-7-73-63(3)77-60-79-65(5)75(43-44-85(102)94-47-51-108-54-53-107-50-46-93-84(101)42-28-58-111(91,70-35-21-12-22-36-70,71-37-23-13-24-38-71)72-39-25-14-26-40-72)88(98-79)76(89-87(90(104)105)66(6)80(99-89)62-82-74(8-2)64(4)78(97-82)61-81(73)96-77)59-86(103)95-48-52-109-56-55-106-49-45-92-83(100)41-27-57-110(67-29-15-9-16-30-67,68-31-17-10-18-32-68)69-33-19-11-20-34-69/h7,9-26,29-40,60-62,65,75H,1,8,27-28,41-59H2,2-6H3,(H6-,92,93,94,95,96,97,98,99,100,101,102,103,104,105)/p+1
InChIKeyINVXFZHTAHYQNE-UHFFFAOYSA-O
MW1555.27 g/mol
LogP13.59
Rot. Bonds40

About [4-[2-[2-[2-[[2-[7-carboxy-3-[3-[2-[2-[2-[4-[chloro(triphenyl)-λ5-phosphanyl]butanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-triphenylphosphanium

[4-[2-[2-[2-[[2-[7-carboxy-3-[3-[2-[2-[2-[4-[chloro(triphenyl)-λ5-phosphanyl]butanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-triphenylphosphanium (PubChem CID 176914261) has the molecular formula C90H104ClN8O10P2+ and a molecular weight of 1555.27 g/mol. Its IUPAC name is [4-[2-[2-[2-[[2-[7-carboxy-3-[3-[2-[2-[2-[4-[chloro(triphenyl)-λ5-phosphanyl]butanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-triphenylphosphanium.

Molecular Properties

Compound Name[4-[2-[2-[2-[[2-[7-carboxy-3-[3-[2-[2-[2-[4-[chloro(triphenyl)-λ5-phosphanyl]butanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-triphenylphosphanium
PubChem CID176914261
Molecular FormulaC90H104ClN8O10P2+
Molecular Weight1555.27 g/mol
Exact Mass1553.70
IUPAC Name[4-[2-[2-[2-[[2-[7-carboxy-3-[3-[2-[2-[2-[4-[chloro(triphenyl)-λ5-phosphanyl]butanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-triphenylphosphanium
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)NCCOCCOCCNC(=O)CCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)O)C(CCC(=O)NCCOCCOCCNC(=O)CCCP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1)C3C
InChIInChI=1S/C90H103ClN8O10P2/c1-7-73-63(3)77-60-79-65(5)75(43-44-85(102)94-47-51-108-54-53-107-50-46-93-84(101)42-28-58-111(91,70-35-21-12-22-36-70,71-37-23-13-24-38-71)72-39-25-14-26-40-72)88(98-79)76(89-87(90(104)105)66(6)80(99-89)62-82-74(8-2)64(4)78(97-82)61-81(73)96-77)59-86(103)95-48-52-109-56-55-106-49-45-92-83(100)41-27-57-110(67-29-15-9-16-30-67,68-31-17-10-18-32-68)69-33-19-11-20-34-69/h7,9-26,29-40,60-62,65,75H,1,8,27-28,41-59H2,2-6H3,(H6-,92,93,94,95,96,97,98,99,100,101,102,103,104,105)/p+1
InChIKeyINVXFZHTAHYQNE-UHFFFAOYSA-O
XLogP13.59
TPSA247.98 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001555.27
LogP ≤ 513.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[2-[2-[2-[[2-[7-carboxy-3-[3-[2-[2-[2-[4-[chloro(triphenyl)-λ5-phosphanyl]butanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-triphenylphosphanium with MolForge

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Related Compounds

(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[3-tris(trimethylsilyloxy)silylpropylamino]ethyl]-18-[3-oxo-3-[3-tris(trimethylsilyloxy)silylpropylamino]propyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 164708413
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[3-[(22S)-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 25174539
methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 146640524
bis((17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid);bis((17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid)
CID 165090046
copper 20-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid
CID 154658455
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
2-[4-ethenyl-19-ethyl-5,9,13,15,16,20-hexamethyl-10-(3-oxobutyl)-12-(4,4,7,8-tetramethyl-2-methylidenenon-8-enyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,11(22),12,14,16,18(21),19-decaen-14-yl]prop-2-enenitrile
CID 154658464
(17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,13,17,20-pentamethyl-12-(2-pentoxyethyl)-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid
CID 170274686
potassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride
CID 173050571
(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
(17S)-20-(carboxymethyl)-18-[3-(dimethylaminooxy)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid
CID 174262470
(2S)-2-[3-[[2-[(2S,3S)-7-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]propanoylamino]butanedioic acid
CID 132557852

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[2-[[2-[7-carboxy-3-[3-[2-[2-[2-[4-[chloro(triphenyl)-λ5-phosphanyl]butanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-triphenylphosphanium?
The IUPAC name of [4-[2-[2-[2-[[2-[7-carboxy-3-[3-[2-[2-[2-[4-[chloro(triphenyl)-λ5-phosphanyl]butanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-triphenylphosphanium (CID 176914261) is [4-[2-[2-[2-[[2-[7-carboxy-3-[3-[2-[2-[2-[4-[chloro(triphenyl)-λ5-phosphanyl]butanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-triphenylphosphanium.
What is the SMILES notation for [4-[2-[2-[2-[[2-[7-carboxy-3-[3-[2-[2-[2-[4-[chloro(triphenyl)-λ5-phosphanyl]butanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-triphenylphosphanium?
The canonical SMILES for [4-[2-[2-[2-[[2-[7-carboxy-3-[3-[2-[2-[2-[4-[chloro(triphenyl)-λ5-phosphanyl]butanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-triphenylphosphanium is C=Cc1c(C)c2cc3nc(c(CC(=O)NCCOCCOCCNC(=O)CCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)O)C(CCC(=O)NCCOCCOCCNC(=O)CCCP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1)C3C.
What is the InChIKey of [4-[2-[2-[2-[[2-[7-carboxy-3-[3-[2-[2-[2-[4-[chloro(triphenyl)-λ5-phosphanyl]butanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-triphenylphosphanium?
The InChIKey is INVXFZHTAHYQNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C90H103ClN8O10P2/c1-7-73-63(3)77-60-79-65(5)75(43-44-85(102)94-47-51-108-54-53-107-50-46-93-84(101)42-28-58-111(91,70-35-21-12-22-36-70,71-37-23-13-24-38-71)72-39-25-14-26-40-72)88(98-79)76(89-87(90(104)105)66(6)80(99-89)62-82-74(8-2)64(4)78(97-82)61-81(73)96-77)59-86(103)95-48-52-109-56-55-106-49-45-92-83(100)41-27-57-110(67-29-15-9-16-30-67,68-31-17-10-18-32-68)69-33-19-11-20-34-69/h7,9-26,29-40,60-62,65,75H,1,8,27-28,41-59H2,2-6H3,(H6-,92,93,94,95,96,97,98,99,100,101,102,103,104,105)/p+1.
What are the key properties of [4-[2-[2-[2-[[2-[7-carboxy-3-[3-[2-[2-[2-[4-[chloro(triphenyl)-λ5-phosphanyl]butanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-triphenylphosphanium?
[4-[2-[2-[2-[[2-[7-carboxy-3-[3-[2-[2-[2-[4-[chloro(triphenyl)-λ5-phosphanyl]butanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-triphenylphosphanium has a molecular weight of 1555.27 g/mol, XLogP of 13.59, 40 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[2-[[2-[7-carboxy-3-[3-[2-[2-[2-[4-[chloro(triphenyl)-λ5-phosphanyl]butanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-triphenylphosphanium is sourced from PubChem (CID 176914261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).