3-[ethyl(methyl)amino]propyl-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-dimethylazanium

C16H31N2O+ — CID 123996601

IUPAC3-[ethyl(methyl)amino]propyl-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-dimethylazanium
SMILESCCN(C)CCC[N+](C)(C)CC1=CC(OC)=CCC1
InChIInChI=1S/C16H31N2O/c1-6-17(2)11-8-12-18(3,4)14-15-9-7-10-16(13-15)19-5/h10,13H,6-9,11-12,14H2,1-5H3/q+1
InChIKeyXYBAJLYKKMSOMS-UHFFFAOYSA-N
MW267.44 g/mol
LogP2.66
Rot. Bonds8

About 3-[ethyl(methyl)amino]propyl-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-dimethylazanium

3-[ethyl(methyl)amino]propyl-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-dimethylazanium (PubChem CID 123996601) has the molecular formula C16H31N2O+ and a molecular weight of 267.44 g/mol. Its IUPAC name is 3-[ethyl(methyl)amino]propyl-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-dimethylazanium.

Molecular Properties

Compound Name3-[ethyl(methyl)amino]propyl-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-dimethylazanium
PubChem CID123996601
Molecular FormulaC16H31N2O+
Molecular Weight267.44 g/mol
Exact Mass267.24
IUPAC Name3-[ethyl(methyl)amino]propyl-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-dimethylazanium
SMILESCCN(C)CCC[N+](C)(C)CC1=CC(OC)=CCC1
InChIInChI=1S/C16H31N2O/c1-6-17(2)11-8-12-18(3,4)14-15-9-7-10-16(13-15)19-5/h10,13H,6-9,11-12,14H2,1-5H3/q+1
InChIKeyXYBAJLYKKMSOMS-UHFFFAOYSA-N
XLogP2.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-Methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]piperidine
CID 21283386
N-ethyl-N-[iodo-(2-methoxycyclohexa-1,3-dien-1-yl)methyl]ethanamine
CID 89688692
4-(2-Ethyl-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-methanidylpiperidin-5-ide
CID 91077745
(3E,4Z)-3-[[(2E,4E)-hexa-2,4-dienoxy]methylidene]-N-prop-2-enyl-N-propylhepta-4,6-dien-1-amine
CID 118059284
3-Methyl-2,4,5,6-tetrahydro-1,3-benzoxazine
CID 130285236
(5E)-N-butyl-7-methoxy-N-methyl-4-methylideneocta-5,7-dien-1-amine
CID 139419803
N-methyl-N-[[(3Z,5Z,9E)-2-methyl-8-methylidene-2,7-dihydrooxecin-9-yl]methyl]prop-2-en-1-amine
CID 139539958
ethane;5-ethenyl-6-[(Z)-3-methoxyprop-1-enyl]-N,N,1-trimethyl-3,4-dihydro-2H-pyridin-4-amine
CID 141781946
(3E,4Z)-1-ethyl-4-ethylidene-3-(2-methoxyprop-2-enylidene)piperidine
CID 143866535
1-Butylpyrrolidine;ethane;2-methoxy-3-methylcyclohexa-1,3-diene
CID 144287926
N'-(3-methoxy-4-methylcyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine
CID 144773978
N-ethyl-1-(3-methoxycyclohexa-1,3-dien-1-yl)-N-methylpropan-1-amine
CID 145352646

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(methyl)amino]propyl-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-dimethylazanium?
The IUPAC name of 3-[ethyl(methyl)amino]propyl-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-dimethylazanium (CID 123996601) is 3-[ethyl(methyl)amino]propyl-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-dimethylazanium.
What is the SMILES notation for 3-[ethyl(methyl)amino]propyl-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-dimethylazanium?
The canonical SMILES for 3-[ethyl(methyl)amino]propyl-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-dimethylazanium is CCN(C)CCC[N+](C)(C)CC1=CC(OC)=CCC1.
What is the InChIKey of 3-[ethyl(methyl)amino]propyl-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-dimethylazanium?
The InChIKey is XYBAJLYKKMSOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N2O/c1-6-17(2)11-8-12-18(3,4)14-15-9-7-10-16(13-15)19-5/h10,13H,6-9,11-12,14H2,1-5H3/q+1.
What are the key properties of 3-[ethyl(methyl)amino]propyl-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-dimethylazanium?
3-[ethyl(methyl)amino]propyl-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-dimethylazanium has a molecular weight of 267.44 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(methyl)amino]propyl-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-dimethylazanium is sourced from PubChem (CID 123996601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).