1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-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

C60H76N8O4+4 — CID 11636769

About 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-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-tetrapropoxy-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 11636769) has the molecular formula C60H76N8O4+4 and a molecular weight of 973.32 g/mol. Its IUPAC name is 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-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 Name: 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-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: 11636769
• Molecular Formula: C60H76N8O4+4
• Molecular Weight: 973.32 g/mol
• Exact Mass: 972.60
• IUPAC Name: 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-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
• SMILES: CCCOc1c2cc(Cn3cc[n+](C)c3)cc1Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCC)Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCC)Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCC)C2
• InChI: InChI=1S/C60H76N8O4/c1-9-21-69-57-49-25-45(37-65-17-13-61(5)41-65)26-50(57)34-52-28-47(39-67-19-15-63(7)43-67)30-54(59(52)71-23-11-3)36-56-32-48(40-68-20-16-64(8)44-68)31-55(60(56)72-24-12-4)35-53-29-46(38-66-18-14-62(6)42-66)27-51(33-49)58(53)70-22-10-2/h13-20,25-32,41-44H,9-12,21-24,33-40H2,1-8H3/q+4
• InChIKey: GSQRXMURQYMOQE-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 72.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.32
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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-tetrapropoxy-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-tetrapropoxy-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 11636769) is 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-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-tetrapropoxy-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-tetrapropoxy-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 CCCOc1c2cc(Cn3cc[n+](C)c3)cc1Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCC)Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCC)Cc1cc(Cn3cc[n+](C)c3)cc(c1OCCC)C2.

What is the InChIKey of 1-methyl-3-[[11,17,23-tris[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-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 GSQRXMURQYMOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H76N8O4/c1-9-21-69-57-49-25-45(37-65-17-13-61(5)41-65)26-50(57)34-52-28-47(39-67-19-15-63(7)43-67)30-54(59(52)71-23-11-3)36-56-32-48(40-68-20-16-64(8)44-68)31-55(60(56)72-24-12-4)35-53-29-46(38-66-18-14-62(6)42-66)27-51(33-49)58(53)70-22-10-2/h13-20,25-32,41-44H,9-12,21-24,33-40H2,1-8H3/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-tetrapropoxy-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-tetrapropoxy-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 973.32 g/mol, XLogP of 8.22, 20 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-tetrapropoxy-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 11636769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).