2-hydroxyethyl-dimethyl-[[25,26,27,28-tetradodecoxy-11,17,23-tris[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]azanium

C96H168N4O8+4 — CID 121199224

IUPAC2-hydroxyethyl-dimethyl-[[25,26,27,28-tetradodecoxy-11,17,23-tris[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]azanium
SMILESCCCCCCCCCCCCOc1c2cc(C[N+](C)(C)CCO)cc1Cc1cc(C[N+](C)(C)CCO)cc(c1OCCCCCCCCCCCC)Cc1cc(C[N+](C)(C)CCO)cc(c1OCCCCCCCCCCCC)Cc1cc(C[N+](C)(C)CCO)cc(c1OCCCCCCCCCCCC)C2
InChIInChI=1S/C96H168N4O8/c1-13-17-21-25-29-33-37-41-45-49-61-105-93-85-65-81(77-97(5,6)53-57-101)66-86(93)74-88-68-83(79-99(9,10)55-59-103)70-90(95(88)107-63-51-47-43-39-35-31-27-23-19-15-3)76-92-72-84(80-100(11,12)56-60-104)71-91(96(92)108-64-52-48-44-40-36-32-28-24-20-16-4)75-89-69-82(78-98(7,8)54-58-102)67-87(73-85)94(89)106-62-50-46-42-38-34-30-26-22-18-14-2/h65-72,101-104H,13-64,73-80H2,1-12H3/q+4
InChIKeyUMIWXPLECZWFBD-UHFFFAOYSA-N
MW1506.42 g/mol
LogP21.84
Rot. Bonds64

About 2-hydroxyethyl-dimethyl-[[25,26,27,28-tetradodecoxy-11,17,23-tris[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]azanium

2-hydroxyethyl-dimethyl-[[25,26,27,28-tetradodecoxy-11,17,23-tris[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]azanium (PubChem CID 121199224) has the molecular formula C96H168N4O8+4 and a molecular weight of 1506.42 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-[[25,26,27,28-tetradodecoxy-11,17,23-tris[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-[[25,26,27,28-tetradodecoxy-11,17,23-tris[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]azanium
PubChem CID121199224
Molecular FormulaC96H168N4O8+4
Molecular Weight1506.42 g/mol
Exact Mass1505.28
IUPAC Name2-hydroxyethyl-dimethyl-[[25,26,27,28-tetradodecoxy-11,17,23-tris[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]azanium
SMILESCCCCCCCCCCCCOc1c2cc(C[N+](C)(C)CCO)cc1Cc1cc(C[N+](C)(C)CCO)cc(c1OCCCCCCCCCCCC)Cc1cc(C[N+](C)(C)CCO)cc(c1OCCCCCCCCCCCC)Cc1cc(C[N+](C)(C)CCO)cc(c1OCCCCCCCCCCCC)C2
InChIInChI=1S/C96H168N4O8/c1-13-17-21-25-29-33-37-41-45-49-61-105-93-85-65-81(77-97(5,6)53-57-101)66-86(93)74-88-68-83(79-99(9,10)55-59-103)70-90(95(88)107-63-51-47-43-39-35-31-27-23-19-15-3)76-92-72-84(80-100(11,12)56-60-104)71-91(96(92)108-64-52-48-44-40-36-32-28-24-20-16-4)75-89-69-82(78-98(7,8)54-58-102)67-87(73-85)94(89)106-62-50-46-42-38-34-30-26-22-18-14-2/h65-72,101-104H,13-64,73-80H2,1-12H3/q+4
InChIKeyUMIWXPLECZWFBD-UHFFFAOYSA-N
XLogP21.84
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds64
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001506.42
LogP ≤ 521.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-hydroxyethyl-dimethyl-[[25,26,27,28-tetradodecoxy-11,17,23-tris[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]azanium with MolForge

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Related Compounds

2-hydroxyethyl-dimethyl-[[11,17,23-tris[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]-25,26,27,28-tetraoctoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]azanium tetrachloride
CID 121199219
1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone
CID 102592322
5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N-octamethyl-25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbothioamide
CID 15652043
methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium
CID 102527795
[25,26,27,28-tetrabutoxy-17-(hydroxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methanol
CID 101214046
3-[11,23-bis(3-hydroxypropyl)-25,26,27,28-tetraoctadecoxy-17-(3-prop-2-enoyloxypropyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propyl prop-2-enoate
CID 162453107
2-[11,17,23-tris(diaminomethylideneamino)-25,26,27,28-tetrahexoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]guanidine
CID 101429584
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
diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 102579842
5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 101413618
2-[[5,11,17,23-tetrahexyl-26,27-bis(2-hydroxyethoxy)-28-(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl prop-2-enoate;2-[[5,11,17,23-tetrahexyl-26,28-bis(2-hydroxyethoxy)-27-(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl prop-2-enoate;2-[[5,11,17,23-tetrahexyl-26,27,28-tris(2-hydroxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl prop-2-enoate
CID 158351541
25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbaldehyde
CID 11498767

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-[[25,26,27,28-tetradodecoxy-11,17,23-tris[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]azanium?
The IUPAC name of 2-hydroxyethyl-dimethyl-[[25,26,27,28-tetradodecoxy-11,17,23-tris[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]azanium (CID 121199224) is 2-hydroxyethyl-dimethyl-[[25,26,27,28-tetradodecoxy-11,17,23-tris[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-[[25,26,27,28-tetradodecoxy-11,17,23-tris[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]azanium?
The canonical SMILES for 2-hydroxyethyl-dimethyl-[[25,26,27,28-tetradodecoxy-11,17,23-tris[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]azanium is CCCCCCCCCCCCOc1c2cc(C[N+](C)(C)CCO)cc1Cc1cc(C[N+](C)(C)CCO)cc(c1OCCCCCCCCCCCC)Cc1cc(C[N+](C)(C)CCO)cc(c1OCCCCCCCCCCCC)Cc1cc(C[N+](C)(C)CCO)cc(c1OCCCCCCCCCCCC)C2.
What is the InChIKey of 2-hydroxyethyl-dimethyl-[[25,26,27,28-tetradodecoxy-11,17,23-tris[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]azanium?
The InChIKey is UMIWXPLECZWFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H168N4O8/c1-13-17-21-25-29-33-37-41-45-49-61-105-93-85-65-81(77-97(5,6)53-57-101)66-86(93)74-88-68-83(79-99(9,10)55-59-103)70-90(95(88)107-63-51-47-43-39-35-31-27-23-19-15-3)76-92-72-84(80-100(11,12)56-60-104)71-91(96(92)108-64-52-48-44-40-36-32-28-24-20-16-4)75-89-69-82(78-98(7,8)54-58-102)67-87(73-85)94(89)106-62-50-46-42-38-34-30-26-22-18-14-2/h65-72,101-104H,13-64,73-80H2,1-12H3/q+4.
What are the key properties of 2-hydroxyethyl-dimethyl-[[25,26,27,28-tetradodecoxy-11,17,23-tris[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]azanium?
2-hydroxyethyl-dimethyl-[[25,26,27,28-tetradodecoxy-11,17,23-tris[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]azanium has a molecular weight of 1506.42 g/mol, XLogP of 21.84, 64 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-[[25,26,27,28-tetradodecoxy-11,17,23-tris[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]azanium is sourced from PubChem (CID 121199224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).