N-methyl-N-[4-methyl-2-[1-[1-[2-(2-propoxyethoxy)ethyl]azet-1-ium-3-yl]ethenyl]phenyl]oxan-2-amine

C25H37N2O3+ — CID 165127510

IUPACN-methyl-N-[4-methyl-2-[1-[1-[2-(2-propoxyethoxy)ethyl]azet-1-ium-3-yl]ethenyl]phenyl]oxan-2-amine
SMILESC=C(C1=C[N+](CCOCCOCCC)=C1)c1cc(C)ccc1N(C)C1CCCCO1
InChIInChI=1S/C25H37N2O3/c1-5-12-28-15-16-29-14-11-27-18-22(19-27)21(3)23-17-20(2)9-10-24(23)26(4)25-8-6-7-13-30-25/h9-10,17-19,25H,3,5-8,11-16H2,1-2,4H3/q+1
InChIKeyWQNSLRHAHVWKPJ-UHFFFAOYSA-N
MW413.58 g/mol
LogP4.40
Rot. Bonds12

About N-methyl-N-[4-methyl-2-[1-[1-[2-(2-propoxyethoxy)ethyl]azet-1-ium-3-yl]ethenyl]phenyl]oxan-2-amine

N-methyl-N-[4-methyl-2-[1-[1-[2-(2-propoxyethoxy)ethyl]azet-1-ium-3-yl]ethenyl]phenyl]oxan-2-amine (PubChem CID 165127510) has the molecular formula C25H37N2O3+ and a molecular weight of 413.58 g/mol. Its IUPAC name is N-methyl-N-[4-methyl-2-[1-[1-[2-(2-propoxyethoxy)ethyl]azet-1-ium-3-yl]ethenyl]phenyl]oxan-2-amine.

Molecular Properties

Compound NameN-methyl-N-[4-methyl-2-[1-[1-[2-(2-propoxyethoxy)ethyl]azet-1-ium-3-yl]ethenyl]phenyl]oxan-2-amine
PubChem CID165127510
Molecular FormulaC25H37N2O3+
Molecular Weight413.58 g/mol
Exact Mass413.28
IUPAC NameN-methyl-N-[4-methyl-2-[1-[1-[2-(2-propoxyethoxy)ethyl]azet-1-ium-3-yl]ethenyl]phenyl]oxan-2-amine
SMILESC=C(C1=C[N+](CCOCCOCCC)=C1)c1cc(C)ccc1N(C)C1CCCCO1
InChIInChI=1S/C25H37N2O3/c1-5-12-28-15-16-29-14-11-27-18-22(19-27)21(3)23-17-20(2)9-10-24(23)26(4)25-8-6-7-13-30-25/h9-10,17-19,25H,3,5-8,11-16H2,1-2,4H3/q+1
InChIKeyWQNSLRHAHVWKPJ-UHFFFAOYSA-N
XLogP4.40
TPSA33.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-methyl-N-[4-methyl-2-[1-[1-[2-(2-propoxyethoxy)ethyl]azet-1-ium-3-yl]ethenyl]phenyl]oxan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-fluoro-4-methyl-6-[(3Z)-3-(methyliminomethyl)penta-1,3-dien-2-yl]phenyl]-N-methyloxan-2-amine
CID 165127675
4-(tert-butyliminomethyl)-N-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethyl]-N-methylaniline
CID 71080855
N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-N-methyl-4-(2-methylbutan-2-yliminomethyl)aniline
CID 71141828
N,N-dimethyl-4-[[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl-propylamino]phenyl]iminomethyl]aniline
CID 71169548
[4-(Aminomethyl)-2-methanimidoylphenyl]-(oxan-2-yl)azanide
CID 143716887
N-(4-ethyl-2-methanimidoylphenyl)oxan-2-amine
CID 145199569
N-[4-[(3E,5E)-3-ethyl-5-methylhepta-1,3,5-trien-4-yl]-2-methanimidoylphenyl]oxan-2-amine
CID 145199616
ethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine
CID 145199940
ethane;3-methyl-1-(3-methylbutoxy)butane;N-methyl-N-[4-methyl-2-[(3Z)-3-(methyliminomethyl)penta-1,3-dien-2-yl]phenyl]oxan-2-amine
CID 165127075
N-[2-[2-[[(E)-2-(1-butoxypropan-2-yloxy)prop-1-enyl]iminomethyl]-4-methylhexa-1,3-dien-3-yl]-4-methylphenyl]oxan-2-amine
CID 165127227
N,4-dimethyl-2-[(3Z)-3-(methyliminomethyl)penta-1,3-dien-2-yl]aniline;1-(2-propoxyethoxy)propane
CID 165127244
CID 165127288
CID 165127288

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-methyl-2-[1-[1-[2-(2-propoxyethoxy)ethyl]azet-1-ium-3-yl]ethenyl]phenyl]oxan-2-amine?
The IUPAC name of N-methyl-N-[4-methyl-2-[1-[1-[2-(2-propoxyethoxy)ethyl]azet-1-ium-3-yl]ethenyl]phenyl]oxan-2-amine (CID 165127510) is N-methyl-N-[4-methyl-2-[1-[1-[2-(2-propoxyethoxy)ethyl]azet-1-ium-3-yl]ethenyl]phenyl]oxan-2-amine.
What is the SMILES notation for N-methyl-N-[4-methyl-2-[1-[1-[2-(2-propoxyethoxy)ethyl]azet-1-ium-3-yl]ethenyl]phenyl]oxan-2-amine?
The canonical SMILES for N-methyl-N-[4-methyl-2-[1-[1-[2-(2-propoxyethoxy)ethyl]azet-1-ium-3-yl]ethenyl]phenyl]oxan-2-amine is C=C(C1=C[N+](CCOCCOCCC)=C1)c1cc(C)ccc1N(C)C1CCCCO1.
What is the InChIKey of N-methyl-N-[4-methyl-2-[1-[1-[2-(2-propoxyethoxy)ethyl]azet-1-ium-3-yl]ethenyl]phenyl]oxan-2-amine?
The InChIKey is WQNSLRHAHVWKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N2O3/c1-5-12-28-15-16-29-14-11-27-18-22(19-27)21(3)23-17-20(2)9-10-24(23)26(4)25-8-6-7-13-30-25/h9-10,17-19,25H,3,5-8,11-16H2,1-2,4H3/q+1.
What are the key properties of N-methyl-N-[4-methyl-2-[1-[1-[2-(2-propoxyethoxy)ethyl]azet-1-ium-3-yl]ethenyl]phenyl]oxan-2-amine?
N-methyl-N-[4-methyl-2-[1-[1-[2-(2-propoxyethoxy)ethyl]azet-1-ium-3-yl]ethenyl]phenyl]oxan-2-amine has a molecular weight of 413.58 g/mol, XLogP of 4.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-methyl-2-[1-[1-[2-(2-propoxyethoxy)ethyl]azet-1-ium-3-yl]ethenyl]phenyl]oxan-2-amine is sourced from PubChem (CID 165127510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).