1-methyl-2-[[38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-5,11,17,23,29,35-hexanitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]imidazole

C60H54N12O18 — CID 101462703

IUPAC1-methyl-2-[[38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-5,11,17,23,29,35-hexanitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]imidazole
SMILESCOc1c2cc([N+](=O)[O-])cc1Cc1cc([N+](=O)[O-])cc(c1OCc1nccn1C)Cc1cc([N+](=O)[O-])cc(c1OC)Cc1cc([N+](=O)[O-])cc(c1OCc1nccn1C)Cc1cc([N+](=O)[O-])cc(c1OC)Cc1cc([N+](=O)[O-])cc(c1OCc1nccn1C)C2
InChIInChI=1S/C60H54N12O18/c1-64-10-7-61-52(64)31-88-58-40-13-34-19-46(67(73)74)21-36(55(34)85-4)15-42-27-50(71(81)82)29-44(59(42)89-32-53-62-8-11-65(53)2)17-38-23-48(69(77)78)24-39(57(38)87-6)18-45-30-51(72(83)84)28-43(60(45)90-33-54-63-9-12-66(54)3)16-37-22-47(68(75)76)20-35(56(37)86-5)14-41(58)26-49(25-40)70(79)80/h7-12,19-30H,13-18,31-33H2,1-6H3
InChIKeyIKOYMIHMYPVAHW-UHFFFAOYSA-N
MW1231.16 g/mol
LogP9.96
Rot. Bonds18

About 1-methyl-2-[[38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-5,11,17,23,29,35-hexanitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]imidazole

1-methyl-2-[[38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-5,11,17,23,29,35-hexanitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]imidazole (PubChem CID 101462703) has the molecular formula C60H54N12O18 and a molecular weight of 1231.16 g/mol. Its IUPAC name is 1-methyl-2-[[38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-5,11,17,23,29,35-hexanitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]imidazole.

Molecular Properties

Compound Name1-methyl-2-[[38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-5,11,17,23,29,35-hexanitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]imidazole
PubChem CID101462703
Molecular FormulaC60H54N12O18
Molecular Weight1231.16 g/mol
Exact Mass1230.37
IUPAC Name1-methyl-2-[[38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-5,11,17,23,29,35-hexanitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]imidazole
SMILESCOc1c2cc([N+](=O)[O-])cc1Cc1cc([N+](=O)[O-])cc(c1OCc1nccn1C)Cc1cc([N+](=O)[O-])cc(c1OC)Cc1cc([N+](=O)[O-])cc(c1OCc1nccn1C)Cc1cc([N+](=O)[O-])cc(c1OC)Cc1cc([N+](=O)[O-])cc(c1OCc1nccn1C)C2
InChIInChI=1S/C60H54N12O18/c1-64-10-7-61-52(64)31-88-58-40-13-34-19-46(67(73)74)21-36(55(34)85-4)15-42-27-50(71(81)82)29-44(59(42)89-32-53-62-8-11-65(53)2)17-38-23-48(69(77)78)24-39(57(38)87-6)18-45-30-51(72(83)84)28-43(60(45)90-33-54-63-9-12-66(54)3)16-37-22-47(68(75)76)20-35(56(37)86-5)14-41(58)26-49(25-40)70(79)80/h7-12,19-30H,13-18,31-33H2,1-6H3
InChIKeyIKOYMIHMYPVAHW-UHFFFAOYSA-N
XLogP9.96
TPSA367.68 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.16
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-methyl-2-[[38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-5,11,17,23,29,35-hexanitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]imidazole with MolForge

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Related Compounds

5,11,17,23-tetratert-butyl-31,32,33,34,35-pentamethoxy-29-nitrohexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene
CID 134853265
ethanol;1-methyl-2-[[6,13,20-trimethoxy-12,19-bis[(1-methylimidazol-2-yl)methoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]imidazole
CID 139144903
1-methyl-2-[[5,11,17,23,29-pentatert-butyl-38,40,42-triethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxymethyl]imidazole
CID 101085620
[5-methoxy-4-[(1-methylimidazol-2-yl)methoxy]-2-nitrophenyl]methanol
CID 43311683
2-[[5,11,17,29-tetratert-butyl-39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-23,35-dinitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid
CID 101449467
11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[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-dodecaene-5,17-diol
CID 11535184
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 62356749
25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
CID 10532005
3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-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]oxy]propan-1-amine
CID 11479946
4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde
CID 43326878
[4-[(1-methylimidazol-2-yl)methoxy]-3-nitrophenyl]methanol
CID 43326894
4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile
CID 102289171

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-5,11,17,23,29,35-hexanitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]imidazole?
The IUPAC name of 1-methyl-2-[[38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-5,11,17,23,29,35-hexanitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]imidazole (CID 101462703) is 1-methyl-2-[[38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-5,11,17,23,29,35-hexanitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]imidazole.
What is the SMILES notation for 1-methyl-2-[[38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-5,11,17,23,29,35-hexanitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]imidazole?
The canonical SMILES for 1-methyl-2-[[38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-5,11,17,23,29,35-hexanitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]imidazole is COc1c2cc([N+](=O)[O-])cc1Cc1cc([N+](=O)[O-])cc(c1OCc1nccn1C)Cc1cc([N+](=O)[O-])cc(c1OC)Cc1cc([N+](=O)[O-])cc(c1OCc1nccn1C)Cc1cc([N+](=O)[O-])cc(c1OC)Cc1cc([N+](=O)[O-])cc(c1OCc1nccn1C)C2.
What is the InChIKey of 1-methyl-2-[[38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-5,11,17,23,29,35-hexanitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]imidazole?
The InChIKey is IKOYMIHMYPVAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H54N12O18/c1-64-10-7-61-52(64)31-88-58-40-13-34-19-46(67(73)74)21-36(55(34)85-4)15-42-27-50(71(81)82)29-44(59(42)89-32-53-62-8-11-65(53)2)17-38-23-48(69(77)78)24-39(57(38)87-6)18-45-30-51(72(83)84)28-43(60(45)90-33-54-63-9-12-66(54)3)16-37-22-47(68(75)76)20-35(56(37)86-5)14-41(58)26-49(25-40)70(79)80/h7-12,19-30H,13-18,31-33H2,1-6H3.
What are the key properties of 1-methyl-2-[[38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-5,11,17,23,29,35-hexanitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]imidazole?
1-methyl-2-[[38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-5,11,17,23,29,35-hexanitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]imidazole has a molecular weight of 1231.16 g/mol, XLogP of 9.96, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-5,11,17,23,29,35-hexanitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]imidazole is sourced from PubChem (CID 101462703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).