N,N-dimethyl-2-(1,3,7-trimethyl-4,5-dihydro-3H-azepin-1-ium-4-yl)ethanamine

C13H25N2+ — CID 123383668

IUPACN,N-dimethyl-2-(1,3,7-trimethyl-4,5-dihydro-3H-azepin-1-ium-4-yl)ethanamine
SMILESCC1=CCC(CCN(C)C)C(C)C=[N+]1C
InChIInChI=1S/C13H25N2/c1-11-10-15(5)12(2)6-7-13(11)8-9-14(3)4/h6,10-11,13H,7-9H2,1-5H3/q+1
InChIKeyZNXUXSMVOUZNFT-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.21
Rot. Bonds3

About N,N-dimethyl-2-(1,3,7-trimethyl-4,5-dihydro-3H-azepin-1-ium-4-yl)ethanamine

N,N-dimethyl-2-(1,3,7-trimethyl-4,5-dihydro-3H-azepin-1-ium-4-yl)ethanamine (PubChem CID 123383668) has the molecular formula C13H25N2+ and a molecular weight of 209.36 g/mol. Its IUPAC name is N,N-dimethyl-2-(1,3,7-trimethyl-4,5-dihydro-3H-azepin-1-ium-4-yl)ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-(1,3,7-trimethyl-4,5-dihydro-3H-azepin-1-ium-4-yl)ethanamine
PubChem CID123383668
Molecular FormulaC13H25N2+
Molecular Weight209.36 g/mol
Exact Mass209.20
IUPAC NameN,N-dimethyl-2-(1,3,7-trimethyl-4,5-dihydro-3H-azepin-1-ium-4-yl)ethanamine
SMILESCC1=CCC(CCN(C)C)C(C)C=[N+]1C
InChIInChI=1S/C13H25N2/c1-11-10-15(5)12(2)6-7-13(11)8-9-14(3)4/h6,10-11,13H,7-9H2,1-5H3/q+1
InChIKeyZNXUXSMVOUZNFT-UHFFFAOYSA-N
XLogP2.21
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine
CID 145197744
5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole
CID 58164963
2-methyl-N-(5-methylcyclopenten-1-yl)propan-1-imine
CID 89211315
5-(2-methylpentan-3-yl)-3H-pyrrole
CID 89727930
N-butyl-N,6-dimethyl-1-methyliminohept-2-en-2-amine
CID 90735553
N,2,4,6-tetramethyl-N-(2-methyliminoethyl)hepta-2,6-dien-3-amine
CID 123380851
N-methyl-5-(methyliminomethyl)-N-propylhept-1-en-2-amine
CID 123731062
(4-Ethyl-3,6-dimethyl-3,4-dihydropyridin-2-yl)methyl-methyl-methylideneazanium
CID 123902353
1-methyl-4-(3-propyl-3H-pyrrol-5-yl)piperidine
CID 142001405
6-(3-Methylbutyl)-3,4-dihydropyridine
CID 142079078
ethane;3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine
CID 145197743
N,N-dimethyl-2-propan-2-yl-2,3-dihydropyridin-4-amine
CID 146657820

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(1,3,7-trimethyl-4,5-dihydro-3H-azepin-1-ium-4-yl)ethanamine?
The IUPAC name of N,N-dimethyl-2-(1,3,7-trimethyl-4,5-dihydro-3H-azepin-1-ium-4-yl)ethanamine (CID 123383668) is N,N-dimethyl-2-(1,3,7-trimethyl-4,5-dihydro-3H-azepin-1-ium-4-yl)ethanamine.
What is the SMILES notation for N,N-dimethyl-2-(1,3,7-trimethyl-4,5-dihydro-3H-azepin-1-ium-4-yl)ethanamine?
The canonical SMILES for N,N-dimethyl-2-(1,3,7-trimethyl-4,5-dihydro-3H-azepin-1-ium-4-yl)ethanamine is CC1=CCC(CCN(C)C)C(C)C=[N+]1C.
What is the InChIKey of N,N-dimethyl-2-(1,3,7-trimethyl-4,5-dihydro-3H-azepin-1-ium-4-yl)ethanamine?
The InChIKey is ZNXUXSMVOUZNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N2/c1-11-10-15(5)12(2)6-7-13(11)8-9-14(3)4/h6,10-11,13H,7-9H2,1-5H3/q+1.
What are the key properties of N,N-dimethyl-2-(1,3,7-trimethyl-4,5-dihydro-3H-azepin-1-ium-4-yl)ethanamine?
N,N-dimethyl-2-(1,3,7-trimethyl-4,5-dihydro-3H-azepin-1-ium-4-yl)ethanamine has a molecular weight of 209.36 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(1,3,7-trimethyl-4,5-dihydro-3H-azepin-1-ium-4-yl)ethanamine is sourced from PubChem (CID 123383668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).