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 tetrachloride

C80H116Cl4N8O4 — CID 121199232

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 tetrachloride
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.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C80H116N8O4.4ClH/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;4*1H/q+4;;;;/p-4
InChIKeyGBLKFQKSJCMKJY-UHFFFAOYSA-J
MW1395.67 g/mol
LogP4.03
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 tetrachloride

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 tetrachloride (PubChem CID 121199232) has the molecular formula C80H116Cl4N8O4 and a molecular weight of 1395.67 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 tetrachloride.

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 tetrachloride
PubChem CID121199232
Molecular FormulaC80H116Cl4N8O4
Molecular Weight1395.67 g/mol
Exact Mass1392.79
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 tetrachloride
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.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C80H116N8O4.4ClH/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;4*1H/q+4;;;;/p-4
InChIKeyGBLKFQKSJCMKJY-UHFFFAOYSA-J
XLogP4.03
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms96
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001395.67
LogP ≤ 54.03
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'}

Analyze 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 tetrachloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 tetrachloride?
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 tetrachloride (CID 121199232) 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 tetrachloride.
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 tetrachloride?
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 tetrachloride 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.[Cl-].[Cl-].[Cl-].[Cl-].
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 tetrachloride?
The InChIKey is GBLKFQKSJCMKJY-UHFFFAOYSA-J. The full InChI is InChI=1S/C80H116N8O4.4ClH/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;4*1H/q+4;;;;/p-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 tetrachloride?
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 tetrachloride has a molecular weight of 1395.67 g/mol, XLogP of 4.03, 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 tetrachloride is sourced from PubChem (CID 121199232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).