1-phenyl-3-[[25,29,33,37-tetrapentyl-12-[(3-phenylimidazol-1-ium-1-yl)methyl]-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methyl]imidazol-3-ium

C72H82N4O8+2 — CID 56933812

IUPAC1-phenyl-3-[[25,29,33,37-tetrapentyl-12-[(3-phenylimidazol-1-ium-1-yl)methyl]-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methyl]imidazol-3-ium
SMILESCCCCCC1c2cc3c4cc2OCOc2cc5c(cc21)C(CCCCC)c1cc2c(c(C[n+]6ccn(-c7ccccc7)c6)c1OCO5)OCOc1c(cc(c(c1C[n+]1ccn(-c5ccccc5)c1)OCO4)C3CCCCC)C2CCCCC
InChIInChI=1S/C72H82N4O8/c1-5-9-15-27-51-55-35-57-52(28-16-10-6-2)59-37-61-54(30-18-12-8-4)62-38-60-53(29-17-11-7-3)58-36-56(51)66-40-68(58)80-47-82-70(60)64(42-74-32-34-76(44-74)50-25-21-14-22-26-50)72(62)84-48-83-71(61)63(41-73-31-33-75(43-73)49-23-19-13-20-24-49)69(59)81-46-79-67(57)39-65(55)77-45-78-66/h13-14,19-26,31-40,43-44,51-54H,5-12,15-18,27-30,41-42,45-48H2,1-4H3/q+2
InChIKeyMRMBEEUUWHIUBS-UHFFFAOYSA-N
MW1131.47 g/mol
LogP16.02
Rot. Bonds22

About 1-phenyl-3-[[25,29,33,37-tetrapentyl-12-[(3-phenylimidazol-1-ium-1-yl)methyl]-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methyl]imidazol-3-ium

1-phenyl-3-[[25,29,33,37-tetrapentyl-12-[(3-phenylimidazol-1-ium-1-yl)methyl]-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methyl]imidazol-3-ium (PubChem CID 56933812) has the molecular formula C72H82N4O8+2 and a molecular weight of 1131.47 g/mol. Its IUPAC name is 1-phenyl-3-[[25,29,33,37-tetrapentyl-12-[(3-phenylimidazol-1-ium-1-yl)methyl]-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methyl]imidazol-3-ium.

Molecular Properties

Compound Name1-phenyl-3-[[25,29,33,37-tetrapentyl-12-[(3-phenylimidazol-1-ium-1-yl)methyl]-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methyl]imidazol-3-ium
PubChem CID56933812
Molecular FormulaC72H82N4O8+2
Molecular Weight1131.47 g/mol
Exact Mass1130.61
IUPAC Name1-phenyl-3-[[25,29,33,37-tetrapentyl-12-[(3-phenylimidazol-1-ium-1-yl)methyl]-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methyl]imidazol-3-ium
SMILESCCCCCC1c2cc3c4cc2OCOc2cc5c(cc21)C(CCCCC)c1cc2c(c(C[n+]6ccn(-c7ccccc7)c6)c1OCO5)OCOc1c(cc(c(c1C[n+]1ccn(-c5ccccc5)c1)OCO4)C3CCCCC)C2CCCCC
InChIInChI=1S/C72H82N4O8/c1-5-9-15-27-51-55-35-57-52(28-16-10-6-2)59-37-61-54(30-18-12-8-4)62-38-60-53(29-17-11-7-3)58-36-56(51)66-40-68(58)80-47-82-70(60)64(42-74-32-34-76(44-74)50-25-21-14-22-26-50)72(62)84-48-83-71(61)63(41-73-31-33-75(43-73)49-23-19-13-20-24-49)69(59)81-46-79-67(57)39-65(55)77-45-78-66/h13-14,19-26,31-40,43-44,51-54H,5-12,15-18,27-30,41-42,45-48H2,1-4H3/q+2
InChIKeyMRMBEEUUWHIUBS-UHFFFAOYSA-N
XLogP16.02
TPSA91.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.47
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-phenyl-3-[[25,29,33,37-tetrapentyl-12-[(3-phenylimidazol-1-ium-1-yl)methyl]-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methyl]imidazol-3-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[[25,29,33,37-tetrapentyl-12-[(3-phenylimidazol-1-ium-1-yl)methyl]-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methyl]imidazol-3-ium?
The IUPAC name of 1-phenyl-3-[[25,29,33,37-tetrapentyl-12-[(3-phenylimidazol-1-ium-1-yl)methyl]-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methyl]imidazol-3-ium (CID 56933812) is 1-phenyl-3-[[25,29,33,37-tetrapentyl-12-[(3-phenylimidazol-1-ium-1-yl)methyl]-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methyl]imidazol-3-ium.
What is the SMILES notation for 1-phenyl-3-[[25,29,33,37-tetrapentyl-12-[(3-phenylimidazol-1-ium-1-yl)methyl]-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methyl]imidazol-3-ium?
The canonical SMILES for 1-phenyl-3-[[25,29,33,37-tetrapentyl-12-[(3-phenylimidazol-1-ium-1-yl)methyl]-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methyl]imidazol-3-ium is CCCCCC1c2cc3c4cc2OCOc2cc5c(cc21)C(CCCCC)c1cc2c(c(C[n+]6ccn(-c7ccccc7)c6)c1OCO5)OCOc1c(cc(c(c1C[n+]1ccn(-c5ccccc5)c1)OCO4)C3CCCCC)C2CCCCC.
What is the InChIKey of 1-phenyl-3-[[25,29,33,37-tetrapentyl-12-[(3-phenylimidazol-1-ium-1-yl)methyl]-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methyl]imidazol-3-ium?
The InChIKey is MRMBEEUUWHIUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H82N4O8/c1-5-9-15-27-51-55-35-57-52(28-16-10-6-2)59-37-61-54(30-18-12-8-4)62-38-60-53(29-17-11-7-3)58-36-56(51)66-40-68(58)80-47-82-70(60)64(42-74-32-34-76(44-74)50-25-21-14-22-26-50)72(62)84-48-83-71(61)63(41-73-31-33-75(43-73)49-23-19-13-20-24-49)69(59)81-46-79-67(57)39-65(55)77-45-78-66/h13-14,19-26,31-40,43-44,51-54H,5-12,15-18,27-30,41-42,45-48H2,1-4H3/q+2.
What are the key properties of 1-phenyl-3-[[25,29,33,37-tetrapentyl-12-[(3-phenylimidazol-1-ium-1-yl)methyl]-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methyl]imidazol-3-ium?
1-phenyl-3-[[25,29,33,37-tetrapentyl-12-[(3-phenylimidazol-1-ium-1-yl)methyl]-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methyl]imidazol-3-ium has a molecular weight of 1131.47 g/mol, XLogP of 16.02, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[[25,29,33,37-tetrapentyl-12-[(3-phenylimidazol-1-ium-1-yl)methyl]-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methyl]imidazol-3-ium is sourced from PubChem (CID 56933812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).