ethane;(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine

C13H25N2+ — CID 143046166

IUPACethane;(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine
SMILESC=CC(/C=C\N)=[N+]1CCC(C)CC1.CC
InChIInChI=1S/C11H18N2.C2H6/c1-3-11(4-7-12)13-8-5-10(2)6-9-13;1-2/h3-4,7,10,12H,1,5-6,8-9H2,2H3;1-2H3/p+1
InChIKeyNJSWBUUUFVBYRR-UHFFFAOYSA-O
MW209.36 g/mol
LogP2.55
Rot. Bonds2

About ethane;(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine

ethane;(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine (PubChem CID 143046166) has the molecular formula C13H25N2+ and a molecular weight of 209.36 g/mol. Its IUPAC name is ethane;(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine.

Molecular Properties

Compound Nameethane;(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine
PubChem CID143046166
Molecular FormulaC13H25N2+
Molecular Weight209.36 g/mol
Exact Mass209.20
IUPAC Nameethane;(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine
SMILESC=CC(/C=C\N)=[N+]1CCC(C)CC1.CC
InChIInChI=1S/C11H18N2.C2H6/c1-3-11(4-7-12)13-8-5-10(2)6-9-13;1-2/h3-4,7,10,12H,1,5-6,8-9H2,2H3;1-2H3/p+1
InChIKeyNJSWBUUUFVBYRR-UHFFFAOYSA-O
XLogP2.55
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine with MolForge

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Related Compounds

4-methyl-1-propyl-3,4-dihydro-2H-azepin-5-imine
CID 90890658
N-(piperidin-4-ylmethyl)but-3-en-2-imine
CID 123852038
1-piperidin-4-yl-N-[(E)-prop-1-enyl]prop-2-en-1-imine
CID 141203200
ethane;N-ethenyl-1-piperidin-3-ylprop-2-en-1-imine
CID 141923227
4-(Azet-2-yl)piperidine
CID 142245493
N-(2-methylprop-1-enyl)-1-piperidin-4-ylprop-2-en-1-imine
CID 143003964
N-(2-ethenyliminobut-3-enyl)-1-ethylpiperidin-4-amine
CID 143586132
(Z)-2-[1-(1-methylpiperidin-4-yl)prop-2-enylideneamino]prop-1-en-1-amine
CID 156048292
4-methyl-1-[1-(3H-pyrrol-2-yl)ethenyl]piperidine
CID 170203953
N-methyl-1-piperidin-4-ylprop-2-en-1-imine
CID 171849703
N-ethenyl-1-(1-methylpiperidin-3-yl)prop-2-en-1-imine
CID 172350879
1-(4-Amino-2-methyliminobut-3-enyl)piperidine-4-carbonitrile
CID 173692076

Frequently Asked Questions

What is the IUPAC name of ethane;(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine?
The IUPAC name of ethane;(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine (CID 143046166) is ethane;(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine.
What is the SMILES notation for ethane;(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine?
The canonical SMILES for ethane;(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine is C=CC(/C=C\N)=[N+]1CCC(C)CC1.CC.
What is the InChIKey of ethane;(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine?
The InChIKey is NJSWBUUUFVBYRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18N2.C2H6/c1-3-11(4-7-12)13-8-5-10(2)6-9-13;1-2/h3-4,7,10,12H,1,5-6,8-9H2,2H3;1-2H3/p+1.
What are the key properties of ethane;(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine?
ethane;(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine has a molecular weight of 209.36 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine is sourced from PubChem (CID 143046166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).