triethyl-[3-[[9,14,19,24,26,28,30,32,34-nonakis[3-(triethylazaniumyl)propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]propyl]azanium

C125H230N10O10+10 — CID 132502740

IUPACtriethyl-[3-[[9,14,19,24,26,28,30,32,34-nonakis[3-(triethylazaniumyl)propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]propyl]azanium
SMILESCC[N+](CC)(CC)CCCOc1cc2c(OCCC[N+](CC)(CC)CC)cc1Cc1cc(OCCC[N+](CC)(CC)CC)c(cc1OCCC[N+](CC)(CC)CC)Cc1cc(OCCC[N+](CC)(CC)CC)c(cc1OCCC[N+](CC)(CC)CC)Cc1cc(OCCC[N+](CC)(CC)CC)c(cc1OCCC[N+](CC)(CC)CC)Cc1cc(OCCC[N+](CC)(CC)CC)c(cc1OCCC[N+](CC)(CC)CC)C2
InChIInChI=1S/C125H230N10O10/c1-31-126(32-2,33-3)71-61-81-136-116-96-107-92-109-99-121(141-86-66-76-131(46-16,47-17)48-18)111(101-120(109)140-85-65-75-130(43-13,44-14)45-15)94-113-103-125(145-90-70-80-135(58-28,59-29)60-30)115(105-124(113)144-89-69-79-134(55-25,56-26)57-27)95-114-104-122(142-87-67-77-132(49-19,50-20)51-21)112(102-123(114)143-88-68-78-133(52-22,53-23)54-24)93-110-100-118(138-83-63-73-128(37-7,38-8)39-9)108(98-119(110)139-84-64-74-129(40-10,41-11)42-12)91-106(116)97-117(107)137-82-62-72-127(34-4,35-5)36-6/h96-105H,31-95H2,1-30H3/q+10
InChIKeyFXMNHDWCSBUFLH-UHFFFAOYSA-N
MW2033.27 g/mol
LogP24.41
Rot. Bonds80

About triethyl-[3-[[9,14,19,24,26,28,30,32,34-nonakis[3-(triethylazaniumyl)propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]propyl]azanium

triethyl-[3-[[9,14,19,24,26,28,30,32,34-nonakis[3-(triethylazaniumyl)propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]propyl]azanium (PubChem CID 132502740) has the molecular formula C125H230N10O10+10 and a molecular weight of 2033.27 g/mol. Its IUPAC name is triethyl-[3-[[9,14,19,24,26,28,30,32,34-nonakis[3-(triethylazaniumyl)propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]propyl]azanium.

Molecular Properties

Compound Nametriethyl-[3-[[9,14,19,24,26,28,30,32,34-nonakis[3-(triethylazaniumyl)propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]propyl]azanium
PubChem CID132502740
Molecular FormulaC125H230N10O10+10
Molecular Weight2033.27 g/mol
Exact Mass2031.77
IUPAC Nametriethyl-[3-[[9,14,19,24,26,28,30,32,34-nonakis[3-(triethylazaniumyl)propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]propyl]azanium
SMILESCC[N+](CC)(CC)CCCOc1cc2c(OCCC[N+](CC)(CC)CC)cc1Cc1cc(OCCC[N+](CC)(CC)CC)c(cc1OCCC[N+](CC)(CC)CC)Cc1cc(OCCC[N+](CC)(CC)CC)c(cc1OCCC[N+](CC)(CC)CC)Cc1cc(OCCC[N+](CC)(CC)CC)c(cc1OCCC[N+](CC)(CC)CC)Cc1cc(OCCC[N+](CC)(CC)CC)c(cc1OCCC[N+](CC)(CC)CC)C2
InChIInChI=1S/C125H230N10O10/c1-31-126(32-2,33-3)71-61-81-136-116-96-107-92-109-99-121(141-86-66-76-131(46-16,47-17)48-18)111(101-120(109)140-85-65-75-130(43-13,44-14)45-15)94-113-103-125(145-90-70-80-135(58-28,59-29)60-30)115(105-124(113)144-89-69-79-134(55-25,56-26)57-27)95-114-104-122(142-87-67-77-132(49-19,50-20)51-21)112(102-123(114)143-88-68-78-133(52-22,53-23)54-24)93-110-100-118(138-83-63-73-128(37-7,38-8)39-9)108(98-119(110)139-84-64-74-129(40-10,41-11)42-12)91-106(116)97-117(107)137-82-62-72-127(34-4,35-5)36-6/h96-105H,31-95H2,1-30H3/q+10
InChIKeyFXMNHDWCSBUFLH-UHFFFAOYSA-N
XLogP24.41
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds80
Heavy Atoms145
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002033.27
LogP ≤ 524.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze triethyl-[3-[[9,14,19,24,26,28,30,32,34-nonakis[3-(triethylazaniumyl)propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]propyl]azanium with MolForge

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Related Compounds

4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene
CID 56647445
4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine
CID 139125685
4-[(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl)oxy]butan-1-ol
CID 71619932
4,9,19,28,32,34-hexakis(2-bromoethoxy)-14,24,26,30-tetramethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18,20,23(27),24,28,30,32-pentadecaene
CID 139205654
4,9,14,19,24-pentaoctoxy-26,28,30,32,34-pentakis(phenylmethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8,10,13,15,18,20,23,26,28,30,32,34-pentadecaene
CID 139095510
4,14,19,24,29,34,36,38,40,42,44,48-dodecaethoxyoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetraconta-1(36),3(49),4,6(48),8(47),10,13,15,18,20,23,25,28(39),29,31(38),33(37),34,40,42,44-icosaene-9,46-dione
CID 177484496
5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 4918984
9,19,24,26,28,32-hexaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18(29),19,21(28),23,26,34-pentadecaene-4,14,30,34-tetrol
CID 71538266
4,9,19,24,33,35,39,41-octakis(2-bromoethoxy)heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene
CID 138978352
4-[[6,12,18,24-tetramethoxy-10,16,22-tris(4-sulfonatobutoxy)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]butane-1-sulfonate
CID 122222669
18,37,39,42-tetrabutoxy-8,10,27,29-tetratert-butyl-3,5,13,15,22,24,32,34-octazapentacyclo[34.2.2.217,20.17,11.126,30]tetratetraconta-1(38),7(44),8,10,17(43),18,20(42),26,28,30(41),36,39-dodecaene-4,14,23,33-tetrathione
CID 10653938
11-[[6,12,13,19,20-pentakis(11-hydroxyundecoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]undecan-1-ol
CID 10419007

Frequently Asked Questions

What is the IUPAC name of triethyl-[3-[[9,14,19,24,26,28,30,32,34-nonakis[3-(triethylazaniumyl)propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]propyl]azanium?
The IUPAC name of triethyl-[3-[[9,14,19,24,26,28,30,32,34-nonakis[3-(triethylazaniumyl)propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]propyl]azanium (CID 132502740) is triethyl-[3-[[9,14,19,24,26,28,30,32,34-nonakis[3-(triethylazaniumyl)propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]propyl]azanium.
What is the SMILES notation for triethyl-[3-[[9,14,19,24,26,28,30,32,34-nonakis[3-(triethylazaniumyl)propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]propyl]azanium?
The canonical SMILES for triethyl-[3-[[9,14,19,24,26,28,30,32,34-nonakis[3-(triethylazaniumyl)propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]propyl]azanium is CC[N+](CC)(CC)CCCOc1cc2c(OCCC[N+](CC)(CC)CC)cc1Cc1cc(OCCC[N+](CC)(CC)CC)c(cc1OCCC[N+](CC)(CC)CC)Cc1cc(OCCC[N+](CC)(CC)CC)c(cc1OCCC[N+](CC)(CC)CC)Cc1cc(OCCC[N+](CC)(CC)CC)c(cc1OCCC[N+](CC)(CC)CC)Cc1cc(OCCC[N+](CC)(CC)CC)c(cc1OCCC[N+](CC)(CC)CC)C2.
What is the InChIKey of triethyl-[3-[[9,14,19,24,26,28,30,32,34-nonakis[3-(triethylazaniumyl)propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]propyl]azanium?
The InChIKey is FXMNHDWCSBUFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C125H230N10O10/c1-31-126(32-2,33-3)71-61-81-136-116-96-107-92-109-99-121(141-86-66-76-131(46-16,47-17)48-18)111(101-120(109)140-85-65-75-130(43-13,44-14)45-15)94-113-103-125(145-90-70-80-135(58-28,59-29)60-30)115(105-124(113)144-89-69-79-134(55-25,56-26)57-27)95-114-104-122(142-87-67-77-132(49-19,50-20)51-21)112(102-123(114)143-88-68-78-133(52-22,53-23)54-24)93-110-100-118(138-83-63-73-128(37-7,38-8)39-9)108(98-119(110)139-84-64-74-129(40-10,41-11)42-12)91-106(116)97-117(107)137-82-62-72-127(34-4,35-5)36-6/h96-105H,31-95H2,1-30H3/q+10.
What are the key properties of triethyl-[3-[[9,14,19,24,26,28,30,32,34-nonakis[3-(triethylazaniumyl)propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]propyl]azanium?
triethyl-[3-[[9,14,19,24,26,28,30,32,34-nonakis[3-(triethylazaniumyl)propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]propyl]azanium has a molecular weight of 2033.27 g/mol, XLogP of 24.41, 80 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[3-[[9,14,19,24,26,28,30,32,34-nonakis[3-(triethylazaniumyl)propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]propyl]azanium is sourced from PubChem (CID 132502740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).