[(Z)-2-methanimidoyl-3-methyl-4-[methyl(propyl)amino]but-1-enyl]-(1-methylazetidin-3-yl)azanium

C14H29N4+ — CID 176675648

IUPAC[(Z)-2-methanimidoyl-3-methyl-4-[methyl(propyl)amino]but-1-enyl]-(1-methylazetidin-3-yl)azanium
SMILES[H]/N=C/C(=C\[NH2+]C1CN(C)C1)C(C)CN(C)CCC
InChIInChI=1S/C14H28N4/c1-5-6-17(3)9-12(2)13(7-15)8-16-14-10-18(4)11-14/h7-8,12,14-16H,5-6,9-11H2,1-4H3/p+1/b13-8+,15-7+
InChIKeyCDQWCPIQYCXEII-HBXBXWOUSA-O
MW253.41 g/mol
LogP0.38
Rot. Bonds8

About [(Z)-2-methanimidoyl-3-methyl-4-[methyl(propyl)amino]but-1-enyl]-(1-methylazetidin-3-yl)azanium

[(Z)-2-methanimidoyl-3-methyl-4-[methyl(propyl)amino]but-1-enyl]-(1-methylazetidin-3-yl)azanium (PubChem CID 176675648) has the molecular formula C14H29N4+ and a molecular weight of 253.41 g/mol. Its IUPAC name is [(Z)-2-methanimidoyl-3-methyl-4-[methyl(propyl)amino]but-1-enyl]-(1-methylazetidin-3-yl)azanium.

Molecular Properties

Compound Name[(Z)-2-methanimidoyl-3-methyl-4-[methyl(propyl)amino]but-1-enyl]-(1-methylazetidin-3-yl)azanium
PubChem CID176675648
Molecular FormulaC14H29N4+
Molecular Weight253.41 g/mol
Exact Mass253.24
IUPAC Name[(Z)-2-methanimidoyl-3-methyl-4-[methyl(propyl)amino]but-1-enyl]-(1-methylazetidin-3-yl)azanium
SMILES[H]/N=C/C(=C\[NH2+]C1CN(C)C1)C(C)CN(C)CCC
InChIInChI=1S/C14H28N4/c1-5-6-17(3)9-12(2)13(7-15)8-16-14-10-18(4)11-14/h7-8,12,14-16H,5-6,9-11H2,1-4H3/p+1/b13-8+,15-7+
InChIKeyCDQWCPIQYCXEII-HBXBXWOUSA-O
XLogP0.38
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-(Azetidin-3-yl)-3-methyliminoprop-1-enyl]-methyl-methylideneazanium
CID 90770131
N',3-dimethyl-2-[(1-methylazetidin-3-yl)iminomethyl]-N'-propylbut-1-ene-1,4-diamine
CID 176675649

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-methanimidoyl-3-methyl-4-[methyl(propyl)amino]but-1-enyl]-(1-methylazetidin-3-yl)azanium?
The IUPAC name of [(Z)-2-methanimidoyl-3-methyl-4-[methyl(propyl)amino]but-1-enyl]-(1-methylazetidin-3-yl)azanium (CID 176675648) is [(Z)-2-methanimidoyl-3-methyl-4-[methyl(propyl)amino]but-1-enyl]-(1-methylazetidin-3-yl)azanium.
What is the SMILES notation for [(Z)-2-methanimidoyl-3-methyl-4-[methyl(propyl)amino]but-1-enyl]-(1-methylazetidin-3-yl)azanium?
The canonical SMILES for [(Z)-2-methanimidoyl-3-methyl-4-[methyl(propyl)amino]but-1-enyl]-(1-methylazetidin-3-yl)azanium is [H]/N=C/C(=C\[NH2+]C1CN(C)C1)C(C)CN(C)CCC.
What is the InChIKey of [(Z)-2-methanimidoyl-3-methyl-4-[methyl(propyl)amino]but-1-enyl]-(1-methylazetidin-3-yl)azanium?
The InChIKey is CDQWCPIQYCXEII-HBXBXWOUSA-O. The full InChI is InChI=1S/C14H28N4/c1-5-6-17(3)9-12(2)13(7-15)8-16-14-10-18(4)11-14/h7-8,12,14-16H,5-6,9-11H2,1-4H3/p+1/b13-8+,15-7+.
What are the key properties of [(Z)-2-methanimidoyl-3-methyl-4-[methyl(propyl)amino]but-1-enyl]-(1-methylazetidin-3-yl)azanium?
[(Z)-2-methanimidoyl-3-methyl-4-[methyl(propyl)amino]but-1-enyl]-(1-methylazetidin-3-yl)azanium has a molecular weight of 253.41 g/mol, XLogP of 0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-methanimidoyl-3-methyl-4-[methyl(propyl)amino]but-1-enyl]-(1-methylazetidin-3-yl)azanium is sourced from PubChem (CID 176675648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).