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

C17H32NO+ — CID 3041021

IUPACtriethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium
SMILESCC[N+](CC)(CC)CCCC#CC1(O)CCCCC1
InChIInChI=1S/C17H32NO/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/q+1
InChIKeyGDTNTHYHVXFPNR-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.34
Rot. Bonds6

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

triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium (PubChem CID 3041021) has the molecular formula C17H32NO+ and a molecular weight of 266.45 g/mol. Its IUPAC name is triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium.

Molecular Properties

Compound Nametriethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium
PubChem CID3041021
Molecular FormulaC17H32NO+
Molecular Weight266.45 g/mol
Exact Mass266.25
IUPAC Nametriethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium
SMILESCC[N+](CC)(CC)CCCC#CC1(O)CCCCC1
InChIInChI=1S/C17H32NO/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/q+1
InChIKeyGDTNTHYHVXFPNR-UHFFFAOYSA-N
XLogP3.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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?
The IUPAC name of triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium (CID 3041021) is triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium.
What is the SMILES notation for triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium?
The canonical SMILES for triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium is CC[N+](CC)(CC)CCCC#CC1(O)CCCCC1.
What is the InChIKey of triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium?
The InChIKey is GDTNTHYHVXFPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32NO/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/q+1.
What are the key properties of triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium?
triethyl-[5-(1-hydroxycyclohexyl)pent-4-ynyl]azanium has a molecular weight of 266.45 g/mol, XLogP of 3.34, 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 is sourced from PubChem (CID 3041021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).