1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)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]imidazol-1-ium

C80H116N8O4+4 — CID 121199233

IUPAC1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)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]imidazol-1-ium
SMILESCCCCCCCCOc1c2cc(Cn3cc[n+](C)c3)cc1Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCCCCCCC)Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCCCCCCC)Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCCCCCCC)C2
InChIInChI=1S/C80H116N8O4/c1-9-13-17-21-25-29-41-89-77-69-45-65(57-85-37-33-81(5)61-85)46-70(77)54-72-48-67(59-87-39-35-83(7)63-87)50-74(79(72)91-43-31-27-23-19-15-11-3)56-76-52-68(60-88-40-36-84(8)64-88)51-75(80(76)92-44-32-28-24-20-16-12-4)55-73-49-66(58-86-38-34-82(6)62-86)47-71(53-69)78(73)90-42-30-26-22-18-14-10-2/h33-40,45-52,61-64H,9-32,41-44,53-60H2,1-8H3/q+4
InChIKeyCUGUPJWYDBAENE-UHFFFAOYSA-N
MW1253.86 g/mol
LogP16.02
Rot. Bonds40

About 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)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]imidazol-1-ium

1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)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]imidazol-1-ium (PubChem CID 121199233) has the molecular formula C80H116N8O4+4 and a molecular weight of 1253.86 g/mol. Its IUPAC name is 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)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]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)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]imidazol-1-ium
PubChem CID121199233
Molecular FormulaC80H116N8O4+4
Molecular Weight1253.86 g/mol
Exact Mass1252.91
IUPAC Name1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)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]imidazol-1-ium
SMILESCCCCCCCCOc1c2cc(Cn3cc[n+](C)c3)cc1Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCCCCCCC)Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCCCCCCC)Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCCCCCCC)C2
InChIInChI=1S/C80H116N8O4/c1-9-13-17-21-25-29-41-89-77-69-45-65(57-85-37-33-81(5)61-85)46-70(77)54-72-48-67(59-87-39-35-83(7)63-87)50-74(79(72)91-43-31-27-23-19-15-11-3)56-76-52-68(60-88-40-36-84(8)64-88)51-75(80(76)92-44-32-28-24-20-16-12-4)55-73-49-66(58-86-38-34-82(6)62-86)47-71(53-69)78(73)90-42-30-26-22-18-14-10-2/h33-40,45-52,61-64H,9-32,41-44,53-60H2,1-8H3/q+4
InChIKeyCUGUPJWYDBAENE-UHFFFAOYSA-N
XLogP16.02
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001253.86
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)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]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)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]imidazol-1-ium (CID 121199233) is 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)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]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)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]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)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]imidazol-1-ium is CCCCCCCCOc1c2cc(Cn3cc[n+](C)c3)cc1Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCCCCCCC)Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCCCCCCC)Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCCCCCCC)C2.
What is the InChIKey of 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)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]imidazol-1-ium?
The InChIKey is CUGUPJWYDBAENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H116N8O4/c1-9-13-17-21-25-29-41-89-77-69-45-65(57-85-37-33-81(5)61-85)46-70(77)54-72-48-67(59-87-39-35-83(7)63-87)50-74(79(72)91-43-31-27-23-19-15-11-3)56-76-52-68(60-88-40-36-84(8)64-88)51-75(80(76)92-44-32-28-24-20-16-12-4)55-73-49-66(58-86-38-34-82(6)62-86)47-71(53-69)78(73)90-42-30-26-22-18-14-10-2/h33-40,45-52,61-64H,9-32,41-44,53-60H2,1-8H3/q+4.
What are the key properties of 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)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]imidazol-1-ium?
1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)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]imidazol-1-ium has a molecular weight of 1253.86 g/mol, XLogP of 16.02, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)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]imidazol-1-ium is sourced from PubChem (CID 121199233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).