1-methyl-3-[3-[[(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]propyl]-2H-imidazole

C22H36N2O5 — CID 164831400

IUPAC1-methyl-3-[3-[[(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]propyl]-2H-imidazole
SMILESC[C@H]1[C@@H](OCCCN2C=CN(C)C2)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C22H36N2O5/c1-15-6-7-18-16(2)19(25-13-5-10-24-12-11-23(4)14-24)26-20-22(18)17(15)8-9-21(3,27-20)28-29-22/h11-12,15-20H,5-10,13-14H2,1-4H3/t15-,16-,17+,18+,19+,20-,21?,22-/m1/s1
InChIKeyDOYJWFUJRVHAJN-FCYIUIPKSA-N
MW408.54 g/mol
LogP3.28
Rot. Bonds5

About 1-methyl-3-[3-[[(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]propyl]-2H-imidazole

1-methyl-3-[3-[[(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]propyl]-2H-imidazole (PubChem CID 164831400) has the molecular formula C22H36N2O5 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-methyl-3-[3-[[(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]propyl]-2H-imidazole.

Molecular Properties

Compound Name1-methyl-3-[3-[[(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]propyl]-2H-imidazole
PubChem CID164831400
Molecular FormulaC22H36N2O5
Molecular Weight408.54 g/mol
Exact Mass408.26
IUPAC Name1-methyl-3-[3-[[(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]propyl]-2H-imidazole
SMILESC[C@H]1[C@@H](OCCCN2C=CN(C)C2)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C22H36N2O5/c1-15-6-7-18-16(2)19(25-13-5-10-24-12-11-23(4)14-24)26-20-22(18)17(15)8-9-21(3,27-20)28-29-22/h11-12,15-20H,5-10,13-14H2,1-4H3/t15-,16-,17+,18+,19+,20-,21?,22-/m1/s1
InChIKeyDOYJWFUJRVHAJN-FCYIUIPKSA-N
XLogP3.28
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.28
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'}

Analyze 1-methyl-3-[3-[[(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]propyl]-2H-imidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[[(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]propyl]-2H-imidazole?
The IUPAC name of 1-methyl-3-[3-[[(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]propyl]-2H-imidazole (CID 164831400) is 1-methyl-3-[3-[[(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]propyl]-2H-imidazole.
What is the SMILES notation for 1-methyl-3-[3-[[(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]propyl]-2H-imidazole?
The canonical SMILES for 1-methyl-3-[3-[[(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]propyl]-2H-imidazole is C[C@H]1[C@@H](OCCCN2C=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-[3-[[(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]propyl]-2H-imidazole?
The InChIKey is DOYJWFUJRVHAJN-FCYIUIPKSA-N. The full InChI is InChI=1S/C22H36N2O5/c1-15-6-7-18-16(2)19(25-13-5-10-24-12-11-23(4)14-24)26-20-22(18)17(15)8-9-21(3,27-20)28-29-22/h11-12,15-20H,5-10,13-14H2,1-4H3/t15-,16-,17+,18+,19+,20-,21?,22-/m1/s1.
What are the key properties of 1-methyl-3-[3-[[(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]propyl]-2H-imidazole?
1-methyl-3-[3-[[(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]propyl]-2H-imidazole has a molecular weight of 408.54 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[[(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]propyl]-2H-imidazole is sourced from PubChem (CID 164831400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).