diethylamino-dimethyl-(6-methyl-4H-azepin-2-yl)azanium

C13H24N3+ — CID 123610038

IUPACdiethylamino-dimethyl-(6-methyl-4H-azepin-2-yl)azanium
SMILESCCN(CC)[N+](C)(C)C1=CCC=C(C)C=N1
InChIInChI=1S/C13H24N3/c1-6-15(7-2)16(4,5)13-10-8-9-12(3)11-14-13/h9-11H,6-8H2,1-5H3/q+1
InChIKeyDLUGOILBXJJIPM-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.58
Rot. Bonds4

About diethylamino-dimethyl-(6-methyl-4H-azepin-2-yl)azanium

diethylamino-dimethyl-(6-methyl-4H-azepin-2-yl)azanium (PubChem CID 123610038) has the molecular formula C13H24N3+ and a molecular weight of 222.36 g/mol. Its IUPAC name is diethylamino-dimethyl-(6-methyl-4H-azepin-2-yl)azanium.

Molecular Properties

Compound Namediethylamino-dimethyl-(6-methyl-4H-azepin-2-yl)azanium
PubChem CID123610038
Molecular FormulaC13H24N3+
Molecular Weight222.36 g/mol
Exact Mass222.20
IUPAC Namediethylamino-dimethyl-(6-methyl-4H-azepin-2-yl)azanium
SMILESCCN(CC)[N+](C)(C)C1=CCC=C(C)C=N1
InChIInChI=1S/C13H24N3/c1-6-15(7-2)16(4,5)13-10-8-9-12(3)11-14-13/h9-11H,6-8H2,1-5H3/q+1
InChIKeyDLUGOILBXJJIPM-UHFFFAOYSA-N
XLogP2.58
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-N,N-diethyl-4,6-dimethyl-4H-azepin-2-amine
CID 130224206
ethane;1-[(Z)-[(Z)-2-ethylbut-2-enylidene]amino]-N,N-dimethylethanamine
CID 144628619
N,N-dimethyl-1-[(Z)-[(Z)-2-propan-2-ylbut-2-enylidene]amino]ethenamine
CID 144628996
1-[[(Z)-2-ethylbut-2-enylidene]amino]-N,N-dimethylethanamine
CID 173540167
1-[(Z)-[(Z)-2-ethylbut-2-enylidene]amino]-N,N-dimethylethanamine
CID 90166388

Frequently Asked Questions

What is the IUPAC name of diethylamino-dimethyl-(6-methyl-4H-azepin-2-yl)azanium?
The IUPAC name of diethylamino-dimethyl-(6-methyl-4H-azepin-2-yl)azanium (CID 123610038) is diethylamino-dimethyl-(6-methyl-4H-azepin-2-yl)azanium.
What is the SMILES notation for diethylamino-dimethyl-(6-methyl-4H-azepin-2-yl)azanium?
The canonical SMILES for diethylamino-dimethyl-(6-methyl-4H-azepin-2-yl)azanium is CCN(CC)[N+](C)(C)C1=CCC=C(C)C=N1.
What is the InChIKey of diethylamino-dimethyl-(6-methyl-4H-azepin-2-yl)azanium?
The InChIKey is DLUGOILBXJJIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N3/c1-6-15(7-2)16(4,5)13-10-8-9-12(3)11-14-13/h9-11H,6-8H2,1-5H3/q+1.
What are the key properties of diethylamino-dimethyl-(6-methyl-4H-azepin-2-yl)azanium?
diethylamino-dimethyl-(6-methyl-4H-azepin-2-yl)azanium has a molecular weight of 222.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethylamino-dimethyl-(6-methyl-4H-azepin-2-yl)azanium is sourced from PubChem (CID 123610038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).