1-methyl-3-[5-[[(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]pentyl]-2H-imidazole

C24H40N2O5 — CID 164831404

IUPAC1-methyl-3-[5-[[(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]pentyl]-2H-imidazole
SMILESC[C@H]1[C@@H](OCCCCCN2C=CN(C)C2)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C24H40N2O5/c1-17-8-9-20-18(2)21(27-15-7-5-6-12-26-14-13-25(4)16-26)28-22-24(20)19(17)10-11-23(3,29-22)30-31-24/h13-14,17-22H,5-12,15-16H2,1-4H3/t17-,18-,19+,20+,21+,22-,23?,24-/m1/s1
InChIKeyBKBFZAUCQRKVHZ-VEJQMOAUSA-N
MW436.59 g/mol
LogP4.06
Rot. Bonds7

About 1-methyl-3-[5-[[(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]pentyl]-2H-imidazole

1-methyl-3-[5-[[(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]pentyl]-2H-imidazole (PubChem CID 164831404) has the molecular formula C24H40N2O5 and a molecular weight of 436.59 g/mol. Its IUPAC name is 1-methyl-3-[5-[[(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]pentyl]-2H-imidazole.

Molecular Properties

Compound Name1-methyl-3-[5-[[(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]pentyl]-2H-imidazole
PubChem CID164831404
Molecular FormulaC24H40N2O5
Molecular Weight436.59 g/mol
Exact Mass436.29
IUPAC Name1-methyl-3-[5-[[(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]pentyl]-2H-imidazole
SMILESC[C@H]1[C@@H](OCCCCCN2C=CN(C)C2)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C24H40N2O5/c1-17-8-9-20-18(2)21(27-15-7-5-6-12-26-14-13-25(4)16-26)28-22-24(20)19(17)10-11-23(3,29-22)30-31-24/h13-14,17-22H,5-12,15-16H2,1-4H3/t17-,18-,19+,20+,21+,22-,23?,24-/m1/s1
InChIKeyBKBFZAUCQRKVHZ-VEJQMOAUSA-N
XLogP4.06
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.06
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-[5-[[(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]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-11,14,15,16-tetraoxatetracyclo[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-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentyl]-2H-imidazole (CID 164831404) is 1-methyl-3-[5-[[(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]pentyl]-2H-imidazole.
What is the SMILES notation for 1-methyl-3-[5-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[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-11,14,15,16-tetraoxatetracyclo[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]2OC3(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-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentyl]-2H-imidazole?
The InChIKey is BKBFZAUCQRKVHZ-VEJQMOAUSA-N. The full InChI is InChI=1S/C24H40N2O5/c1-17-8-9-20-18(2)21(27-15-7-5-6-12-26-14-13-25(4)16-26)28-22-24(20)19(17)10-11-23(3,29-22)30-31-24/h13-14,17-22H,5-12,15-16H2,1-4H3/t17-,18-,19+,20+,21+,22-,23?,24-/m1/s1.
What are the key properties of 1-methyl-3-[5-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[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-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentyl]-2H-imidazole has a molecular weight of 436.59 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentyl]-2H-imidazole is sourced from PubChem (CID 164831404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).