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

C11H19N2+ — CID 143046167

IUPAC(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine
SMILESC=CC(/C=C\N)=[N+]1CCC(C)CC1
InChIInChI=1S/C11H18N2/c1-3-11(4-7-12)13-8-5-10(2)6-9-13/h3-4,7,10,12H,1,5-6,8-9H2,2H3/p+1
InChIKeyBQZOHFIDIOCADW-UHFFFAOYSA-O
MW179.29 g/mol
LogP1.53
Rot. Bonds2

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

(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine (PubChem CID 143046167) has the molecular formula C11H19N2+ and a molecular weight of 179.29 g/mol. Its IUPAC name is (1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine.

Molecular Properties

Compound Name(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine
PubChem CID143046167
Molecular FormulaC11H19N2+
Molecular Weight179.29 g/mol
Exact Mass179.15
IUPAC Name(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine
SMILESC=CC(/C=C\N)=[N+]1CCC(C)CC1
InChIInChI=1S/C11H18N2/c1-3-11(4-7-12)13-8-5-10(2)6-9-13/h3-4,7,10,12H,1,5-6,8-9H2,2H3/p+1
InChIKeyBQZOHFIDIOCADW-UHFFFAOYSA-O
XLogP1.53
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine?
The IUPAC name of (1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine (CID 143046167) is (1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine.
What is the SMILES notation for (1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine?
The canonical SMILES for (1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine is C=CC(/C=C\N)=[N+]1CCC(C)CC1.
What is the InChIKey of (1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine?
The InChIKey is BQZOHFIDIOCADW-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18N2/c1-3-11(4-7-12)13-8-5-10(2)6-9-13/h3-4,7,10,12H,1,5-6,8-9H2,2H3/p+1.
What are the key properties of (1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine?
(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine has a molecular weight of 179.29 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine is sourced from PubChem (CID 143046167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).