[6,20-diethyl-13-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[[(Z)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl]-oxophosphaniumyl]oxyethyl-dimethylazaniumyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-7,7,19,19-tetramethyl-17-(sulfonatomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate

C106H173N9O23PS2+ — CID 177400610

IUPAC[6,20-diethyl-13-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[[(Z)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl]-oxophosphaniumyl]oxyethyl-dimethylazaniumyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-7,7,19,19-tetramethyl-17-(sulfonatomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate
SMILESCCCCCCCCCCCCC/C=C\C(O)C(C[P+](=O)OCC[N+](C)(C)Cc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCN(C)C(=O)c2ccccc2C2=c3cc4c(cc3Oc3cc5c(cc32)C(CS(=O)(=O)[O-])=CC(C)(C)N5CC)=[N+](CC)C(C)(C)C=C4CS(=O)(=O)[O-])nn1)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C106H172N9O23PS2/c1-12-16-18-20-22-24-26-28-29-31-33-35-37-39-41-48-102(118)108-95(98(116)47-40-38-36-34-32-30-27-25-23-21-19-17-13-2)83-139(120)137-56-53-115(10,11)82-88-81-112(110-109-88)52-55-128-58-60-130-62-64-132-66-68-134-70-72-136-74-73-135-71-69-133-67-65-131-63-61-129-59-57-127-54-50-107-101(117)49-44-51-111(9)104(119)90-46-43-42-45-89(90)103-93-75-91-86(84-140(121,122)123)79-105(5,6)113(14-3)96(91)77-99(93)138-100-78-97-92(76-94(100)103)87(85-141(124,125)126)80-106(7,8)114(97)15-4/h40,42-43,45-47,75-81,95,98,116H,12-39,41,44,48-74,82-85H2,1-11H3,(H-3,107,108,117,118,121,122,123,124,125,126)/p+1/b47-40-
InChIKeyKHXKCJIBUZRSMJ-FFSDBIEMSA-O
MW2036.70 g/mol
LogP14.94
Rot. Bonds84

About [6,20-diethyl-13-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[[(Z)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl]-oxophosphaniumyl]oxyethyl-dimethylazaniumyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-7,7,19,19-tetramethyl-17-(sulfonatomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate

[6,20-diethyl-13-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[[(Z)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl]-oxophosphaniumyl]oxyethyl-dimethylazaniumyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-7,7,19,19-tetramethyl-17-(sulfonatomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate (PubChem CID 177400610) has the molecular formula C106H173N9O23PS2+ and a molecular weight of 2036.70 g/mol. Its IUPAC name is [6,20-diethyl-13-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[[(Z)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl]-oxophosphaniumyl]oxyethyl-dimethylazaniumyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-7,7,19,19-tetramethyl-17-(sulfonatomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate.

Molecular Properties

Compound Name[6,20-diethyl-13-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[[(Z)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl]-oxophosphaniumyl]oxyethyl-dimethylazaniumyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-7,7,19,19-tetramethyl-17-(sulfonatomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate
PubChem CID177400610
Molecular FormulaC106H173N9O23PS2+
Molecular Weight2036.70 g/mol
Exact Mass2035.18
IUPAC Name[6,20-diethyl-13-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[[(Z)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl]-oxophosphaniumyl]oxyethyl-dimethylazaniumyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-7,7,19,19-tetramethyl-17-(sulfonatomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate
SMILESCCCCCCCCCCCCC/C=C\C(O)C(C[P+](=O)OCC[N+](C)(C)Cc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCN(C)C(=O)c2ccccc2C2=c3cc4c(cc3Oc3cc5c(cc32)C(CS(=O)(=O)[O-])=CC(C)(C)N5CC)=[N+](CC)C(C)(C)C=C4CS(=O)(=O)[O-])nn1)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C106H172N9O23PS2/c1-12-16-18-20-22-24-26-28-29-31-33-35-37-39-41-48-102(118)108-95(98(116)47-40-38-36-34-32-30-27-25-23-21-19-17-13-2)83-139(120)137-56-53-115(10,11)82-88-81-112(110-109-88)52-55-128-58-60-130-62-64-132-66-68-134-70-72-136-74-73-135-71-69-133-67-65-131-63-61-129-59-57-127-54-50-107-101(117)49-44-51-111(9)104(119)90-46-43-42-45-89(90)103-93-75-91-86(84-140(121,122)123)79-105(5,6)113(14-3)96(91)77-99(93)138-100-78-97-92(76-94(100)103)87(85-141(124,125)126)80-106(7,8)114(97)15-4/h40,42-43,45-47,75-81,95,98,116H,12-39,41,44,48-74,82-85H2,1-11H3,(H-3,107,108,117,118,121,122,123,124,125,126)/p+1/b47-40-
InChIKeyKHXKCJIBUZRSMJ-FFSDBIEMSA-O
XLogP14.94
TPSA377.93 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds84
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002036.70
LogP ≤ 514.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [6,20-diethyl-13-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[[(Z)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl]-oxophosphaniumyl]oxyethyl-dimethylazaniumyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-7,7,19,19-tetramethyl-17-(sulfonatomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate with MolForge

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Related Compounds

[1-(2,1,3-benzoxadiazol-5-ylmethyl)triazol-4-yl]methyl-[2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl]-dimethylazanium
CID 44552035
2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 164970663
[(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate
CID 71308686
sodium 2-[2-(octadec-9-enoylamino)ethoxycarbonyl]benzoate
CID 53437977
[(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate
CID 142003269
N-[2-[2-[3-[3-[3-[3-[2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]ethyl]heptanamide;trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
CID 160931295
2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid
CID 6365839
3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S,3R)-3-hydroxy-1-prop-1-ynoxyoctadec-4-en-2-yl]propanamide
CID 91103850
N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide
CID 10721521
N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadecanamide;1,1-dioxo-1,2-benzothiazol-3-one
CID 44625773
(E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid
CID 134715063
N-[2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]pentanamide
CID 158343037

Frequently Asked Questions

What is the IUPAC name of [6,20-diethyl-13-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[[(Z)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl]-oxophosphaniumyl]oxyethyl-dimethylazaniumyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-7,7,19,19-tetramethyl-17-(sulfonatomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate?
The IUPAC name of [6,20-diethyl-13-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[[(Z)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl]-oxophosphaniumyl]oxyethyl-dimethylazaniumyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-7,7,19,19-tetramethyl-17-(sulfonatomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate (CID 177400610) is [6,20-diethyl-13-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[[(Z)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl]-oxophosphaniumyl]oxyethyl-dimethylazaniumyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-7,7,19,19-tetramethyl-17-(sulfonatomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate.
What is the SMILES notation for [6,20-diethyl-13-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[[(Z)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl]-oxophosphaniumyl]oxyethyl-dimethylazaniumyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-7,7,19,19-tetramethyl-17-(sulfonatomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate?
The canonical SMILES for [6,20-diethyl-13-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[[(Z)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl]-oxophosphaniumyl]oxyethyl-dimethylazaniumyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-7,7,19,19-tetramethyl-17-(sulfonatomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate is CCCCCCCCCCCCC/C=C\C(O)C(C[P+](=O)OCC[N+](C)(C)Cc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCN(C)C(=O)c2ccccc2C2=c3cc4c(cc3Oc3cc5c(cc32)C(CS(=O)(=O)[O-])=CC(C)(C)N5CC)=[N+](CC)C(C)(C)C=C4CS(=O)(=O)[O-])nn1)NC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [6,20-diethyl-13-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[[(Z)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl]-oxophosphaniumyl]oxyethyl-dimethylazaniumyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-7,7,19,19-tetramethyl-17-(sulfonatomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate?
The InChIKey is KHXKCJIBUZRSMJ-FFSDBIEMSA-O. The full InChI is InChI=1S/C106H172N9O23PS2/c1-12-16-18-20-22-24-26-28-29-31-33-35-37-39-41-48-102(118)108-95(98(116)47-40-38-36-34-32-30-27-25-23-21-19-17-13-2)83-139(120)137-56-53-115(10,11)82-88-81-112(110-109-88)52-55-128-58-60-130-62-64-132-66-68-134-70-72-136-74-73-135-71-69-133-67-65-131-63-61-129-59-57-127-54-50-107-101(117)49-44-51-111(9)104(119)90-46-43-42-45-89(90)103-93-75-91-86(84-140(121,122)123)79-105(5,6)113(14-3)96(91)77-99(93)138-100-78-97-92(76-94(100)103)87(85-141(124,125)126)80-106(7,8)114(97)15-4/h40,42-43,45-47,75-81,95,98,116H,12-39,41,44,48-74,82-85H2,1-11H3,(H-3,107,108,117,118,121,122,123,124,125,126)/p+1/b47-40-.
What are the key properties of [6,20-diethyl-13-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[[(Z)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl]-oxophosphaniumyl]oxyethyl-dimethylazaniumyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-7,7,19,19-tetramethyl-17-(sulfonatomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate?
[6,20-diethyl-13-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[[(Z)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl]-oxophosphaniumyl]oxyethyl-dimethylazaniumyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-7,7,19,19-tetramethyl-17-(sulfonatomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate has a molecular weight of 2036.70 g/mol, XLogP of 14.94, 84 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [6,20-diethyl-13-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[[(Z)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl]-oxophosphaniumyl]oxyethyl-dimethylazaniumyl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-7,7,19,19-tetramethyl-17-(sulfonatomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate is sourced from PubChem (CID 177400610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).