1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyridin-1-ium

C12H16N+ — CID 144727159

IUPAC1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyridin-1-ium
SMILESC=C(C)/C=C\C(=C)[N+]1=CC=CCC1
InChIInChI=1S/C12H16N/c1-11(2)7-8-12(3)13-9-5-4-6-10-13/h4-5,7-9H,1,3,6,10H2,2H3/q+1/b8-7-
InChIKeyCOJCTDKSBZDXJP-FPLPWBNLSA-N
MW174.27 g/mol
LogP2.68
Rot. Bonds3

About 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyridin-1-ium

1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyridin-1-ium (PubChem CID 144727159) has the molecular formula C12H16N+ and a molecular weight of 174.27 g/mol. Its IUPAC name is 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyridin-1-ium
PubChem CID144727159
Molecular FormulaC12H16N+
Molecular Weight174.27 g/mol
Exact Mass174.13
IUPAC Name1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyridin-1-ium
SMILESC=C(C)/C=C\C(=C)[N+]1=CC=CCC1
InChIInChI=1S/C12H16N/c1-11(2)7-8-12(3)13-9-5-4-6-10-13/h4-5,7-9H,1,3,6,10H2,2H3/q+1/b8-7-
InChIKeyCOJCTDKSBZDXJP-FPLPWBNLSA-N
XLogP2.68
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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[(3Z,5Z)-4-fluoro-3-methylocta-1,3,5-trien-2-yl]-methyl-prop-2-enylideneazanium
CID 153552729
9,9a-dihydro-1H-pyrido[1,2-a]indol-5-ium
CID 20312270
(4-Methylidenecyclohexa-2,5-dien-1-ylidene)-dipropylazanium
CID 59057566
[(2E,4Z,6E,8E)-9-(dimethylamino)-5-[2-(dimethylamino)prop-1-enyl]nona-2,4,6,8-tetraenylidene]-dimethylazanium
CID 59109574
1-[(1-but-1-en-2-yl-3,6-dihydro-2H-pyridin-4-yl)methyl]-4H-pyridin-1-ium-4-ide;yttrium
CID 59188823
2-methyl-5-[(2-methylidene-3H-pyrrol-1-yl)methyl]-3H-pyridin-3-ide;yttrium
CID 60014965
(2E)-3-methylidene-2-prop-2-enylidenepyridine
CID 60116677
[9-(Dimethylamino)-5-[2-(dimethylamino)prop-1-enyl]nona-2,4,6,8-tetraenylidene]-dimethylazanium
CID 72519405
3-Methylidene-2-prop-2-enylidenepyridine
CID 72652539
7-methyl-6H-1,7-naphthyridine
CID 85972581

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyridin-1-ium?
The IUPAC name of 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyridin-1-ium (CID 144727159) is 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyridin-1-ium?
The canonical SMILES for 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyridin-1-ium is C=C(C)/C=C\C(=C)[N+]1=CC=CCC1.
What is the InChIKey of 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyridin-1-ium?
The InChIKey is COJCTDKSBZDXJP-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H16N/c1-11(2)7-8-12(3)13-9-5-4-6-10-13/h4-5,7-9H,1,3,6,10H2,2H3/q+1/b8-7-.
What are the key properties of 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyridin-1-ium?
1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyridin-1-ium has a molecular weight of 174.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 144727159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).