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

C18H40N3+ — CID 171657101

IUPAC[2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium
SMILESCCN(CCC1(C)CCCN(C)CC1)C[N+](C)(CC)CC
InChIInChI=1S/C18H40N3/c1-7-20(17-21(6,8-2)9-3)16-13-18(4)11-10-14-19(5)15-12-18/h7-17H2,1-6H3/q+1
InChIKeyDQYHXYSEZYKNLS-UHFFFAOYSA-N
MW298.54 g/mol
LogP3.26
Rot. Bonds8

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

[2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium (PubChem CID 171657101) has the molecular formula C18H40N3+ and a molecular weight of 298.54 g/mol. Its IUPAC name is [2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium.

Molecular Properties

Compound Name[2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium
PubChem CID171657101
Molecular FormulaC18H40N3+
Molecular Weight298.54 g/mol
Exact Mass298.32
IUPAC Name[2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium
SMILESCCN(CCC1(C)CCCN(C)CC1)C[N+](C)(CC)CC
InChIInChI=1S/C18H40N3/c1-7-20(17-21(6,8-2)9-3)16-13-18(4)11-10-14-19(5)15-12-18/h7-17H2,1-6H3/q+1
InChIKeyDQYHXYSEZYKNLS-UHFFFAOYSA-N
XLogP3.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.54
LogP ≤ 53.26
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?
The IUPAC name of [2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium (CID 171657101) is [2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium.
What is the SMILES notation for [2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium?
The canonical SMILES for [2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium is 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?
The InChIKey is DQYHXYSEZYKNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N3/c1-7-20(17-21(6,8-2)9-3)16-13-18(4)11-10-14-19(5)15-12-18/h7-17H2,1-6H3/q+1.
What are the key properties of [2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium?
[2-(1,4-dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium has a molecular weight of 298.54 g/mol, XLogP of 3.26, 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 is sourced from PubChem (CID 171657101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).