1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazole

C23H38N2O5 — CID 164831413

IUPAC1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazole
SMILESC[C@H]1[C@@H](OCCCCN2C=CN(C)C2)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C23H38N2O5/c1-16-7-8-19-17(2)20(26-14-6-5-11-25-13-12-24(4)15-25)27-21-23(19)18(16)9-10-22(3,28-21)29-30-23/h12-13,16-21H,5-11,14-15H2,1-4H3/t16-,17-,18+,19+,20+,21-,22?,23-/m1/s1
InChIKeyMBWJRPHSGQJIJQ-NAZIRXHZSA-N
MW422.57 g/mol
LogP3.67
Rot. Bonds6

About 1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazole

1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazole (PubChem CID 164831413) has the molecular formula C23H38N2O5 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazole.

Molecular Properties

Compound Name1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazole
PubChem CID164831413
Molecular FormulaC23H38N2O5
Molecular Weight422.57 g/mol
Exact Mass422.28
IUPAC Name1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazole
SMILESC[C@H]1[C@@H](OCCCCN2C=CN(C)C2)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C23H38N2O5/c1-16-7-8-19-17(2)20(26-14-6-5-11-25-13-12-24(4)15-25)27-21-23(19)18(16)9-10-22(3,28-21)29-30-23/h12-13,16-21H,5-11,14-15H2,1-4H3/t16-,17-,18+,19+,20+,21-,22?,23-/m1/s1
InChIKeyMBWJRPHSGQJIJQ-NAZIRXHZSA-N
XLogP3.67
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazole?
The IUPAC name of 1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazole (CID 164831413) is 1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazole.
What is the SMILES notation for 1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazole?
The canonical SMILES for 1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazole is C[C@H]1[C@@H](OCCCCN2C=CN(C)C2)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazole?
The InChIKey is MBWJRPHSGQJIJQ-NAZIRXHZSA-N. The full InChI is InChI=1S/C23H38N2O5/c1-16-7-8-19-17(2)20(26-14-6-5-11-25-13-12-24(4)15-25)27-21-23(19)18(16)9-10-22(3,28-21)29-30-23/h12-13,16-21H,5-11,14-15H2,1-4H3/t16-,17-,18+,19+,20+,21-,22?,23-/m1/s1.
What are the key properties of 1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazole?
1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazole has a molecular weight of 422.57 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazole is sourced from PubChem (CID 164831413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).