1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-20-[(3-methylimidazol-3-ium-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-methylimidazol-3-ium

C60H102N4O28+2 — CID 71745808

About 1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-20-[(3-methylimidazol-3-ium-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-methylimidazol-3-ium

1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-20-[(3-methylimidazol-3-ium-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-methylimidazol-3-ium (PubChem CID 71745808) has the molecular formula C60H102N4O28+2 and a molecular weight of 1327.48 g/mol. Its IUPAC name is 1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-20-[(3-methylimidazol-3-ium-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-methylimidazol-3-ium.

Molecular Properties

• Compound Name: 1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-20-[(3-methylimidazol-3-ium-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-methylimidazol-3-ium
• PubChem CID: 71745808
• Molecular Formula: C60H102N4O28+2
• Molecular Weight: 1327.48 g/mol
• Exact Mass: 1326.67
• IUPAC Name: 1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-20-[(3-methylimidazol-3-ium-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-methylimidazol-3-ium
• SMILES: COC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]7COC)O[C@@H]6Cn1cc[n+](C)c1)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3Cn1cc[n+](C)c1
• InChI: InChI=1S/C60H102N4O28/c1-61-19-21-63(29-61)23-31-37-43(69-7)49(75-13)55(81-31)89-39-33(25-65-3)85-59(53(79-17)45(39)71-9)92-42-36(28-68-6)84-58(52(78-16)48(42)74-12)88-38-32(24-64-22-20-62(2)30-64)82-56(50(76-14)44(38)70-8)90-40-34(26-66-4)86-60(54(80-18)46(40)72-10)91-41-35(27-67-5)83-57(87-37)51(77-15)47(41)73-11/h19-22,29-60H,23-28H2,1-18H3/q+2/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m1/s1
• InChIKey: UNYIQVDBBZQKIL-QEFYUOGXSA-N
• XLogP: -1.92
• TPSA: 276.06 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1327.48
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-20-[(3-methylimidazol-3-ium-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-methylimidazol-3-ium?

The IUPAC name of 1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-20-[(3-methylimidazol-3-ium-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-methylimidazol-3-ium (CID 71745808) is 1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-20-[(3-methylimidazol-3-ium-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-methylimidazol-3-ium.

What is the SMILES notation for 1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-20-[(3-methylimidazol-3-ium-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-methylimidazol-3-ium?

The canonical SMILES for 1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-20-[(3-methylimidazol-3-ium-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-methylimidazol-3-ium is COC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]7COC)O[C@@H]6Cn1cc[n+](C)c1)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3Cn1cc[n+](C)c1.

What is the InChIKey of 1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-20-[(3-methylimidazol-3-ium-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-methylimidazol-3-ium?

The InChIKey is UNYIQVDBBZQKIL-QEFYUOGXSA-N. The full InChI is InChI=1S/C60H102N4O28/c1-61-19-21-63(29-61)23-31-37-43(69-7)49(75-13)55(81-31)89-39-33(25-65-3)85-59(53(79-17)45(39)71-9)92-42-36(28-68-6)84-58(52(78-16)48(42)74-12)88-38-32(24-64-22-20-62(2)30-64)82-56(50(76-14)44(38)70-8)90-40-34(26-66-4)86-60(54(80-18)46(40)72-10)91-41-35(27-67-5)83-57(87-37)51(77-15)47(41)73-11/h19-22,29-60H,23-28H2,1-18H3/q+2/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m1/s1.

What are the key properties of 1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-20-[(3-methylimidazol-3-ium-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-methylimidazol-3-ium?

1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-20-[(3-methylimidazol-3-ium-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-methylimidazol-3-ium has a molecular weight of 1327.48 g/mol, XLogP of -1.92, 24 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-10,15,25,30-tetrakis(methoxymethyl)-20-[(3-methylimidazol-3-ium-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-3-methylimidazol-3-ium is sourced from PubChem (CID 71745808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).