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]imidazol-1-ium

C22H35N2O5+ — CID 164831415

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]imidazol-1-ium

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]imidazol-1-ium (PubChem CID 164831415) has the molecular formula C22H35N2O5+ and a molecular weight of 407.53 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]imidazol-1-ium.

Molecular Properties

• Compound Name: 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]imidazol-1-ium
• PubChem CID: 164831415
• Molecular Formula: C22H35N2O5+
• Molecular Weight: 407.53 g/mol
• Exact Mass: 407.25
• IUPAC Name: 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]imidazol-1-ium
• SMILES: C[C@H]1[C@@H](OCCCn2cc[n+](C)c2)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: InChI=1S/C22H35N2O5/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/h11-12,14-20H,5-10,13H2,1-4H3/q+1/t15-,16-,17+,18+,19+,20-,21?,22-/m1/s1
• InChIKey: LWPSOKCTXWHXPD-FCYIUIPKSA-N
• XLogP: 2.93
• TPSA: 54.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.53
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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]imidazol-1-ium?

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]imidazol-1-ium (CID 164831415) 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]imidazol-1-ium.

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]imidazol-1-ium?

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]imidazol-1-ium is C[C@H]1[C@@H](OCCCn2cc[n+](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]imidazol-1-ium?

The InChIKey is LWPSOKCTXWHXPD-FCYIUIPKSA-N. The full InChI is InChI=1S/C22H35N2O5/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/h11-12,14-20H,5-10,13H2,1-4H3/q+1/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]imidazol-1-ium?

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]imidazol-1-ium has a molecular weight of 407.53 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]imidazol-1-ium is sourced from PubChem (CID 164831415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).