2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium

C148H283N16O32S2+15 — CID 132838605

IUPAC2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium
SMILESCC(C#N)(CCC(=O)O)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(SC(=S)c1ccccc1)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C148H282N16O32S2/c1-133(114-149,68-67-116(165)166)99-134(2,118(167)182-84-69-150(17,18)19)100-135(3,119(168)183-85-70-151(20,21)22)101-136(4,120(169)184-86-71-152(23,24)25)102-137(5,121(170)185-87-72-153(26,27)28)103-138(6,122(171)186-88-73-154(29,30)31)104-139(7,123(172)187-89-74-155(32,33)34)105-140(8,124(173)188-90-75-156(35,36)37)106-141(9,125(174)189-91-76-157(38,39)40)107-142(10,126(175)190-92-77-158(41,42)43)108-143(11,127(176)191-93-78-159(44,45)46)109-144(12,128(177)192-94-79-160(47,48)49)110-145(13,129(178)193-95-80-161(50,51)52)111-146(14,130(179)194-96-81-162(53,54)55)112-147(15,131(180)195-97-82-163(56,57)58)113-148(16,132(181)196-98-83-164(59,60)61)198-117(197)115-65-63-62-64-66-115/h62-66H,67-113H2,1-61H3/q+14/p+1
InChIKeyPKRHUWGVXJJTOE-UHFFFAOYSA-O
MW2863.11 g/mol
LogP12.93
Rot. Bonds95

About 2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium

2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium (PubChem CID 132838605) has the molecular formula C148H283N16O32S2+15 and a molecular weight of 2863.11 g/mol. Its IUPAC name is 2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium
PubChem CID132838605
Molecular FormulaC148H283N16O32S2+15
Molecular Weight2863.11 g/mol
Exact Mass2861.04
IUPAC Name2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium
SMILESCC(C#N)(CCC(=O)O)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(SC(=S)c1ccccc1)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C148H282N16O32S2/c1-133(114-149,68-67-116(165)166)99-134(2,118(167)182-84-69-150(17,18)19)100-135(3,119(168)183-85-70-151(20,21)22)101-136(4,120(169)184-86-71-152(23,24)25)102-137(5,121(170)185-87-72-153(26,27)28)103-138(6,122(171)186-88-73-154(29,30)31)104-139(7,123(172)187-89-74-155(32,33)34)105-140(8,124(173)188-90-75-156(35,36)37)106-141(9,125(174)189-91-76-157(38,39)40)107-142(10,126(175)190-92-77-158(41,42)43)108-143(11,127(176)191-93-78-159(44,45)46)109-144(12,128(177)192-94-79-160(47,48)49)110-145(13,129(178)193-95-80-161(50,51)52)111-146(14,130(179)194-96-81-162(53,54)55)112-147(15,131(180)195-97-82-163(56,57)58)113-148(16,132(181)196-98-83-164(59,60)61)198-117(197)115-65-63-62-64-66-115/h62-66H,67-113H2,1-61H3/q+14/p+1
InChIKeyPKRHUWGVXJJTOE-UHFFFAOYSA-O
XLogP12.93
TPSA455.59 Ų
H-Bond Donors1
H-Bond Acceptors34
Rotatable Bonds95
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002863.11
LogP ≤ 512.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

7-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(2-hydroxyethyldisulfanyl)ethyl] 2-(benzenecarbonothioylsulfanyl)-4-cyano-2,4-dimethylheptanedioate
CID 139213577
7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid
CID 88552255
[3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate
CID 177090643
1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate
CID 59536953
1-O-(5,6-dihydroxyhexyl) 5-O-methyl 4-(benzenecarbonothioylsulfanyl)-2,4-dimethyl-2-(2-methyl-2-phenylpropyl)pentanedioate
CID 126608950
12-(benzenecarbonothioylsulfanyl)-4-cyano-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-13-(2-hydroxypropylamino)-4,7,7,10,10,12-hexamethyl-13-oxo-9-(propan-2-ylcarbamoyl)tridecanoic acid
CID 153283184
7-(benzenecarbonothioylsulfanylmethyl)-4-cyano-5-(2-methoxyethoxycarbonyl)-4,5,7-trimethyl-8-oxo-8-[2-(trifluoromethylsulfonylsulfamoyl)ethoxy]octanoic acid
CID 155765052
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
CID 161206810
6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid
CID 146507503
2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium
CID 21299458
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid
CID 161198128
[methyl-bis(trimethylsilyloxy)silyl] 2-(benzenecarbonothioylsulfanyl)-4-isocyano-2,4-dimethylpentanoate
CID 123689881

Frequently Asked Questions

What is the IUPAC name of 2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium (CID 132838605) is 2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium is CC(C#N)(CCC(=O)O)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(SC(=S)c1ccccc1)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium?
The InChIKey is PKRHUWGVXJJTOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C148H282N16O32S2/c1-133(114-149,68-67-116(165)166)99-134(2,118(167)182-84-69-150(17,18)19)100-135(3,119(168)183-85-70-151(20,21)22)101-136(4,120(169)184-86-71-152(23,24)25)102-137(5,121(170)185-87-72-153(26,27)28)103-138(6,122(171)186-88-73-154(29,30)31)104-139(7,123(172)187-89-74-155(32,33)34)105-140(8,124(173)188-90-75-156(35,36)37)106-141(9,125(174)189-91-76-157(38,39)40)107-142(10,126(175)190-92-77-158(41,42)43)108-143(11,127(176)191-93-78-159(44,45)46)109-144(12,128(177)192-94-79-160(47,48)49)110-145(13,129(178)193-95-80-161(50,51)52)111-146(14,130(179)194-96-81-162(53,54)55)112-147(15,131(180)195-97-82-163(56,57)58)113-148(16,132(181)196-98-83-164(59,60)61)198-117(197)115-65-63-62-64-66-115/h62-66H,67-113H2,1-61H3/q+14/p+1.
What are the key properties of 2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium?
2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium has a molecular weight of 2863.11 g/mol, XLogP of 12.93, 95 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 132838605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).