trimethyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]azanium iodide

C22H40INO5 — CID 176892403

IUPACtrimethyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]azanium iodide
SMILESC[C@H]1[C@H](OCCCC[N+](C)(C)C)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]24OO3.[I-]
InChIInChI=1S/C22H40NO5.HI/c1-15-9-10-18-16(2)19(24-14-8-7-13-23(4,5)6)25-20-22(18)17(15)11-12-21(3,26-20)27-28-22;/h15-20H,7-14H2,1-6H3;1H/q+1;/p-1/t15-,16-,17+,18+,19-,20-,21+,22+;/m1./s1
InChIKeyLCCCTZJVAIYCLC-VGASWBNDSA-M
MW525.47 g/mol
LogP0.70
Rot. Bonds6

About trimethyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]azanium iodide

trimethyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]azanium iodide (PubChem CID 176892403) has the molecular formula C22H40INO5 and a molecular weight of 525.47 g/mol. Its IUPAC name is trimethyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]azanium iodide
PubChem CID176892403
Molecular FormulaC22H40INO5
Molecular Weight525.47 g/mol
Exact Mass525.20
IUPAC Nametrimethyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]azanium iodide
SMILESC[C@H]1[C@H](OCCCC[N+](C)(C)C)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]24OO3.[I-]
InChIInChI=1S/C22H40NO5.HI/c1-15-9-10-18-16(2)19(24-14-8-7-13-23(4,5)6)25-20-22(18)17(15)11-12-21(3,26-20)27-28-22;/h15-20H,7-14H2,1-6H3;1H/q+1;/p-1/t15-,16-,17+,18+,19-,20-,21+,22+;/m1./s1
InChIKeyLCCCTZJVAIYCLC-VGASWBNDSA-M
XLogP0.70
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.47
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]azanium iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]azanium iodide?
The IUPAC name of trimethyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]azanium iodide (CID 176892403) is trimethyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]azanium iodide.
What is the SMILES notation for trimethyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]azanium iodide?
The canonical SMILES for trimethyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]azanium iodide is C[C@H]1[C@H](OCCCC[N+](C)(C)C)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]24OO3.[I-].
What is the InChIKey of trimethyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]azanium iodide?
The InChIKey is LCCCTZJVAIYCLC-VGASWBNDSA-M. The full InChI is InChI=1S/C22H40NO5.HI/c1-15-9-10-18-16(2)19(24-14-8-7-13-23(4,5)6)25-20-22(18)17(15)11-12-21(3,26-20)27-28-22;/h15-20H,7-14H2,1-6H3;1H/q+1;/p-1/t15-,16-,17+,18+,19-,20-,21+,22+;/m1./s1.
What are the key properties of trimethyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]azanium iodide?
trimethyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]azanium iodide has a molecular weight of 525.47 g/mol, XLogP of 0.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]azanium iodide is sourced from PubChem (CID 176892403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).