hexa-1,3,5-trien-2-yl(trimethyl)azanium

C9H16N+ — CID 123638146

IUPAChexa-1,3,5-trien-2-yl(trimethyl)azanium
SMILESC=CC=CC(=C)[N+](C)(C)C
InChIInChI=1S/C9H16N/c1-6-7-8-9(2)10(3,4)5/h6-8H,1-2H2,3-5H3/q+1
InChIKeyPLUGGDMWXDRESL-UHFFFAOYSA-N
MW138.23 g/mol
LogP1.95
Rot. Bonds3

About hexa-1,3,5-trien-2-yl(trimethyl)azanium

hexa-1,3,5-trien-2-yl(trimethyl)azanium (PubChem CID 123638146) has the molecular formula C9H16N+ and a molecular weight of 138.23 g/mol. Its IUPAC name is hexa-1,3,5-trien-2-yl(trimethyl)azanium.

Molecular Properties

Compound Namehexa-1,3,5-trien-2-yl(trimethyl)azanium
PubChem CID123638146
Molecular FormulaC9H16N+
Molecular Weight138.23 g/mol
Exact Mass138.13
IUPAC Namehexa-1,3,5-trien-2-yl(trimethyl)azanium
SMILESC=CC=CC(=C)[N+](C)(C)C
InChIInChI=1S/C9H16N/c1-6-7-8-9(2)10(3,4)5/h6-8H,1-2H2,3-5H3/q+1
InChIKeyPLUGGDMWXDRESL-UHFFFAOYSA-N
XLogP1.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

sodium (3Z)-hexa-1,3,5-triene-2-thiolate
CID 145184623
(3Z)-2-methylidenehexa-3,5-dien-1-imine
CID 145448043
(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraene;methane
CID 156726265
6,6-dimethyl-5-methylidenehepta-1,3-diene
CID 72571250
6-methyl-5-methylidenehepta-1,3,6-triene
CID 54100301
2-methylsulfanylhexa-1,3,5-triene
CID 123672655
2-bromohexa-1,3,5-triene
CID 91549125
(2E,3Z)-2-ethylidenehexa-3,5-dien-1-imine
CID 143548384
benzene;(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraene;ethane;methane
CID 164901853
(3Z,7Z,11Z)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene
CID 143476273
ethane;(4Z)-2-methylhepta-1,4,6-trien-3-imine
CID 145093627
(3Z,8Z)-5,7-dimethylideneundeca-1,3,8,10-tetraene
CID 143096583

Frequently Asked Questions

What is the IUPAC name of hexa-1,3,5-trien-2-yl(trimethyl)azanium?
The IUPAC name of hexa-1,3,5-trien-2-yl(trimethyl)azanium (CID 123638146) is hexa-1,3,5-trien-2-yl(trimethyl)azanium.
What is the SMILES notation for hexa-1,3,5-trien-2-yl(trimethyl)azanium?
The canonical SMILES for hexa-1,3,5-trien-2-yl(trimethyl)azanium is C=CC=CC(=C)[N+](C)(C)C.
What is the InChIKey of hexa-1,3,5-trien-2-yl(trimethyl)azanium?
The InChIKey is PLUGGDMWXDRESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N/c1-6-7-8-9(2)10(3,4)5/h6-8H,1-2H2,3-5H3/q+1.
What are the key properties of hexa-1,3,5-trien-2-yl(trimethyl)azanium?
hexa-1,3,5-trien-2-yl(trimethyl)azanium has a molecular weight of 138.23 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,3,5-trien-2-yl(trimethyl)azanium is sourced from PubChem (CID 123638146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).