(3-cyclohexyl-3-phenylpropyl)-diethyl-methylazanium

C20H34N+ — CID 3732195

IUPAC(3-cyclohexyl-3-phenylpropyl)-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCC(c1ccccc1)C1CCCCC1
InChIInChI=1S/C20H34N/c1-4-21(3,5-2)17-16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19-20H,4-5,7,10-11,14-17H2,1-3H3/q+1
InChIKeyIPASUAYDNZLYOE-UHFFFAOYSA-N
MW288.50 g/mol
LogP5.23
Rot. Bonds7

About (3-cyclohexyl-3-phenylpropyl)-diethyl-methylazanium

(3-cyclohexyl-3-phenylpropyl)-diethyl-methylazanium (PubChem CID 3732195) has the molecular formula C20H34N+ and a molecular weight of 288.50 g/mol. Its IUPAC name is (3-cyclohexyl-3-phenylpropyl)-diethyl-methylazanium.

Molecular Properties

Compound Name(3-cyclohexyl-3-phenylpropyl)-diethyl-methylazanium
PubChem CID3732195
Molecular FormulaC20H34N+
Molecular Weight288.50 g/mol
Exact Mass288.27
IUPAC Name(3-cyclohexyl-3-phenylpropyl)-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCC(c1ccccc1)C1CCCCC1
InChIInChI=1S/C20H34N/c1-4-21(3,5-2)17-16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19-20H,4-5,7,10-11,14-17H2,1-3H3/q+1
InChIKeyIPASUAYDNZLYOE-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.50
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-cyclohexyl-3-phenylpropyl)-diethyl-methylazanium?
The IUPAC name of (3-cyclohexyl-3-phenylpropyl)-diethyl-methylazanium (CID 3732195) is (3-cyclohexyl-3-phenylpropyl)-diethyl-methylazanium.
What is the SMILES notation for (3-cyclohexyl-3-phenylpropyl)-diethyl-methylazanium?
The canonical SMILES for (3-cyclohexyl-3-phenylpropyl)-diethyl-methylazanium is CC[N+](C)(CC)CCC(c1ccccc1)C1CCCCC1.
What is the InChIKey of (3-cyclohexyl-3-phenylpropyl)-diethyl-methylazanium?
The InChIKey is IPASUAYDNZLYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N/c1-4-21(3,5-2)17-16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19-20H,4-5,7,10-11,14-17H2,1-3H3/q+1.
What are the key properties of (3-cyclohexyl-3-phenylpropyl)-diethyl-methylazanium?
(3-cyclohexyl-3-phenylpropyl)-diethyl-methylazanium has a molecular weight of 288.50 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexyl-3-phenylpropyl)-diethyl-methylazanium is sourced from PubChem (CID 3732195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).