[2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium;ethane

C20H46N3+ — CID 171657100

IUPAC[2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium;ethane
SMILESCC.CCN(CCC1(C)CCCN(C)CC1)C[N+](C)(CC)CC
InChIInChI=1S/C18H40N3.C2H6/c1-7-20(17-21(6,8-2)9-3)16-13-18(4)11-10-14-19(5)15-12-18;1-2/h7-17H2,1-6H3;1-2H3/q+1;
InChIKeyAIWKHHWZRRIWOC-UHFFFAOYSA-N
MW328.61 g/mol
LogP4.29
Rot. Bonds8

About [2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium;ethane

[2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium;ethane (PubChem CID 171657100) has the molecular formula C20H46N3+ and a molecular weight of 328.61 g/mol. Its IUPAC name is [2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium;ethane.

Molecular Properties

Compound Name[2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium;ethane
PubChem CID171657100
Molecular FormulaC20H46N3+
Molecular Weight328.61 g/mol
Exact Mass328.37
IUPAC Name[2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium;ethane
SMILESCC.CCN(CCC1(C)CCCN(C)CC1)C[N+](C)(CC)CC
InChIInChI=1S/C18H40N3.C2H6/c1-7-20(17-21(6,8-2)9-3)16-13-18(4)11-10-14-19(5)15-12-18;1-2/h7-17H2,1-6H3;1-2H3/q+1;
InChIKeyAIWKHHWZRRIWOC-UHFFFAOYSA-N
XLogP4.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.61
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium;ethane?
The IUPAC name of [2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium;ethane (CID 171657100) is [2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium;ethane.
What is the SMILES notation for [2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium;ethane?
The canonical SMILES for [2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium;ethane is CC.CCN(CCC1(C)CCCN(C)CC1)C[N+](C)(CC)CC.
What is the InChIKey of [2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium;ethane?
The InChIKey is AIWKHHWZRRIWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N3.C2H6/c1-7-20(17-21(6,8-2)9-3)16-13-18(4)11-10-14-19(5)15-12-18;1-2/h7-17H2,1-6H3;1-2H3/q+1;.
What are the key properties of [2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium;ethane?
[2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium;ethane has a molecular weight of 328.61 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium;ethane is sourced from PubChem (CID 171657100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).