1-methyl-3-[4-[[(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]butyl]-2H-imidazole

C24H40N2O4 — CID 164831407

IUPAC1-methyl-3-[4-[[(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]butyl]-2H-imidazole
SMILESC[C@H]1[C@@H](OCCCCN2C=CN(C)C2)O[C@@H]2CC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C24H40N2O4/c1-17-7-8-20-18(2)22(27-14-6-5-11-26-13-12-25(4)16-26)28-21-15-23(3)10-9-19(17)24(20,21)30-29-23/h12-13,17-22H,5-11,14-16H2,1-4H3/t17-,18-,19+,20+,21-,22+,23?,24-/m1/s1
InChIKeyABIVPRYYIQQWJC-ZEFCAIHGSA-N
MW420.59 g/mol
LogP4.13
Rot. Bonds6

About 1-methyl-3-[4-[[(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]butyl]-2H-imidazole

1-methyl-3-[4-[[(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]butyl]-2H-imidazole (PubChem CID 164831407) has the molecular formula C24H40N2O4 and a molecular weight of 420.59 g/mol. Its IUPAC name is 1-methyl-3-[4-[[(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]butyl]-2H-imidazole.

Molecular Properties

Compound Name1-methyl-3-[4-[[(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]butyl]-2H-imidazole
PubChem CID164831407
Molecular FormulaC24H40N2O4
Molecular Weight420.59 g/mol
Exact Mass420.30
IUPAC Name1-methyl-3-[4-[[(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]butyl]-2H-imidazole
SMILESC[C@H]1[C@@H](OCCCCN2C=CN(C)C2)O[C@@H]2CC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C24H40N2O4/c1-17-7-8-20-18(2)22(27-14-6-5-11-26-13-12-25(4)16-26)28-21-15-23(3)10-9-19(17)24(20,21)30-29-23/h12-13,17-22H,5-11,14-16H2,1-4H3/t17-,18-,19+,20+,21-,22+,23?,24-/m1/s1
InChIKeyABIVPRYYIQQWJC-ZEFCAIHGSA-N
XLogP4.13
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.13
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-[4-[[(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]butyl]-2H-imidazole with MolForge

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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-trioxatetracyclo[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-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazole (CID 164831407) is 1-methyl-3-[4-[[(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]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-trioxatetracyclo[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-trioxatetracyclo[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]2CC3(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-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazole?
The InChIKey is ABIVPRYYIQQWJC-ZEFCAIHGSA-N. The full InChI is InChI=1S/C24H40N2O4/c1-17-7-8-20-18(2)22(27-14-6-5-11-26-13-12-25(4)16-26)28-21-15-23(3)10-9-19(17)24(20,21)30-29-23/h12-13,17-22H,5-11,14-16H2,1-4H3/t17-,18-,19+,20+,21-,22+,23?,24-/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-trioxatetracyclo[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-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazole has a molecular weight of 420.59 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazole is sourced from PubChem (CID 164831407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).