triethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium iodide

C19H40INO — CID 45489382

IUPACtriethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium iodide
SMILESCC[N+](CC)(CC)CCCOC1CC(C)CCC1C(C)C.[I-]
InChIInChI=1S/C19H40NO.HI/c1-7-20(8-2,9-3)13-10-14-21-19-15-17(6)11-12-18(19)16(4)5;/h16-19H,7-15H2,1-6H3;1H/q+1;/p-1
InChIKeyYEAXXYJVFLAYII-UHFFFAOYSA-M
MW425.44 g/mol
LogP1.73
Rot. Bonds9

About triethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium iodide

triethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium iodide (PubChem CID 45489382) has the molecular formula C19H40INO and a molecular weight of 425.44 g/mol. Its IUPAC name is triethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium iodide.

Molecular Properties

Compound Nametriethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium iodide
PubChem CID45489382
Molecular FormulaC19H40INO
Molecular Weight425.44 g/mol
Exact Mass425.22
IUPAC Nametriethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium iodide
SMILESCC[N+](CC)(CC)CCCOC1CC(C)CCC1C(C)C.[I-]
InChIInChI=1S/C19H40NO.HI/c1-7-20(8-2,9-3)13-10-14-21-19-15-17(6)11-12-18(19)16(4)5;/h16-19H,7-15H2,1-6H3;1H/q+1;/p-1
InChIKeyYEAXXYJVFLAYII-UHFFFAOYSA-M
XLogP1.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium iodide?
The IUPAC name of triethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium iodide (CID 45489382) is triethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium iodide.
What is the SMILES notation for triethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium iodide?
The canonical SMILES for triethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium iodide is CC[N+](CC)(CC)CCCOC1CC(C)CCC1C(C)C.[I-].
What is the InChIKey of triethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium iodide?
The InChIKey is YEAXXYJVFLAYII-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H40NO.HI/c1-7-20(8-2,9-3)13-10-14-21-19-15-17(6)11-12-18(19)16(4)5;/h16-19H,7-15H2,1-6H3;1H/q+1;/p-1.
What are the key properties of triethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium iodide?
triethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium iodide has a molecular weight of 425.44 g/mol, XLogP of 1.73, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]azanium iodide is sourced from PubChem (CID 45489382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).