triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium iodide

C17H32INO — CID 3041020

IUPACtriethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium iodide
SMILESCC[N+](CC)(CC)CCCC#CC1(O)CCCCC1.[I-]
InChIInChI=1S/C17H32NO.HI/c1-4-18(5-2,6-3)16-12-8-11-15-17(19)13-9-7-10-14-17;/h19H,4-10,12-14,16H2,1-3H3;1H/q+1;/p-1
InChIKeyDLPLOBRRJFHSMW-UHFFFAOYSA-M
MW393.35 g/mol
LogP0.35
Rot. Bonds6

About triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium iodide

triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium iodide (PubChem CID 3041020) has the molecular formula C17H32INO and a molecular weight of 393.35 g/mol. Its IUPAC name is triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium iodide.

Molecular Properties

Compound Nametriethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium iodide
PubChem CID3041020
Molecular FormulaC17H32INO
Molecular Weight393.35 g/mol
Exact Mass393.15
IUPAC Nametriethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium iodide
SMILESCC[N+](CC)(CC)CCCC#CC1(O)CCCCC1.[I-]
InChIInChI=1S/C17H32NO.HI/c1-4-18(5-2,6-3)16-12-8-11-15-17(19)13-9-7-10-14-17;/h19H,4-10,12-14,16H2,1-3H3;1H/q+1;/p-1
InChIKeyDLPLOBRRJFHSMW-UHFFFAOYSA-M
XLogP0.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 50.35
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium iodide?
The IUPAC name of triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium iodide (CID 3041020) is triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium iodide.
What is the SMILES notation for triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium iodide?
The canonical SMILES for triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium iodide is CC[N+](CC)(CC)CCCC#CC1(O)CCCCC1.[I-].
What is the InChIKey of triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium iodide?
The InChIKey is DLPLOBRRJFHSMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H32NO.HI/c1-4-18(5-2,6-3)16-12-8-11-15-17(19)13-9-7-10-14-17;/h19H,4-10,12-14,16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium iodide?
triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium iodide has a molecular weight of 393.35 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium iodide is sourced from PubChem (CID 3041020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).