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

C25H42N2O4 — CID 164831405

IUPAC1-methyl-3-[5-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentyl]-2H-imidazole
SMILESC[C@H]1[C@@H](OCCCCCN2C=CN(C)C2)O[C@@H]2CC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C25H42N2O4/c1-18-8-9-21-19(2)23(28-15-7-5-6-12-27-14-13-26(4)17-27)29-22-16-24(3)11-10-20(18)25(21,22)31-30-24/h13-14,18-23H,5-12,15-17H2,1-4H3/t18-,19-,20+,21+,22-,23+,24?,25-/m1/s1
InChIKeySNPLGKWPZDYNRK-FOBOOWJOSA-N
MW434.62 g/mol
LogP4.52
Rot. Bonds7

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

1-methyl-3-[5-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentyl]-2H-imidazole (PubChem CID 164831405) has the molecular formula C25H42N2O4 and a molecular weight of 434.62 g/mol. Its IUPAC name is 1-methyl-3-[5-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentyl]-2H-imidazole.

Molecular Properties

Compound Name1-methyl-3-[5-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentyl]-2H-imidazole
PubChem CID164831405
Molecular FormulaC25H42N2O4
Molecular Weight434.62 g/mol
Exact Mass434.31
IUPAC Name1-methyl-3-[5-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentyl]-2H-imidazole
SMILESC[C@H]1[C@@H](OCCCCCN2C=CN(C)C2)O[C@@H]2CC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C25H42N2O4/c1-18-8-9-21-19(2)23(28-15-7-5-6-12-27-14-13-26(4)17-27)29-22-16-24(3)11-10-20(18)25(21,22)31-30-24/h13-14,18-23H,5-12,15-17H2,1-4H3/t18-,19-,20+,21+,22-,23+,24?,25-/m1/s1
InChIKeySNPLGKWPZDYNRK-FOBOOWJOSA-N
XLogP4.52
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[5-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentyl]-2H-imidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[5-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentyl]-2H-imidazole?
The IUPAC name of 1-methyl-3-[5-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentyl]-2H-imidazole (CID 164831405) is 1-methyl-3-[5-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentyl]-2H-imidazole.
What is the SMILES notation for 1-methyl-3-[5-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentyl]-2H-imidazole?
The canonical SMILES for 1-methyl-3-[5-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentyl]-2H-imidazole is C[C@H]1[C@@H](OCCCCCN2C=CN(C)C2)O[C@@H]2CC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 1-methyl-3-[5-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentyl]-2H-imidazole?
The InChIKey is SNPLGKWPZDYNRK-FOBOOWJOSA-N. The full InChI is InChI=1S/C25H42N2O4/c1-18-8-9-21-19(2)23(28-15-7-5-6-12-27-14-13-26(4)17-27)29-22-16-24(3)11-10-20(18)25(21,22)31-30-24/h13-14,18-23H,5-12,15-17H2,1-4H3/t18-,19-,20+,21+,22-,23+,24?,25-/m1/s1.
What are the key properties of 1-methyl-3-[5-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentyl]-2H-imidazole?
1-methyl-3-[5-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentyl]-2H-imidazole has a molecular weight of 434.62 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentyl]-2H-imidazole is sourced from PubChem (CID 164831405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).