hepta-3,5-dien-3-yl-methyl-methylideneazanium

C9H16N+ — CID 123341973

IUPAChepta-3,5-dien-3-yl-methyl-methylideneazanium
SMILESC=[N+](C)C(=CC=CC)CC
InChIInChI=1S/C9H16N/c1-5-7-8-9(6-2)10(3)4/h5,7-8H,3,6H2,1-2,4H3/q+1
InChIKeyTZQKYQFWKPZEOQ-UHFFFAOYSA-N
MW138.23 g/mol
LogP2.20
Rot. Bonds3

About hepta-3,5-dien-3-yl-methyl-methylideneazanium

hepta-3,5-dien-3-yl-methyl-methylideneazanium (PubChem CID 123341973) has the molecular formula C9H16N+ and a molecular weight of 138.23 g/mol. Its IUPAC name is hepta-3,5-dien-3-yl-methyl-methylideneazanium.

Molecular Properties

Compound Namehepta-3,5-dien-3-yl-methyl-methylideneazanium
PubChem CID123341973
Molecular FormulaC9H16N+
Molecular Weight138.23 g/mol
Exact Mass138.13
IUPAC Namehepta-3,5-dien-3-yl-methyl-methylideneazanium
SMILESC=[N+](C)C(=CC=CC)CC
InChIInChI=1S/C9H16N/c1-5-7-8-9(6-2)10(3)4/h5,7-8H,3,6H2,1-2,4H3/q+1
InChIKeyTZQKYQFWKPZEOQ-UHFFFAOYSA-N
XLogP2.20
TPSA3.01 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 ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylcyclopenta-1,3-dien-1-amine
CID 12679267
(3E)-N,N-dimethylhexa-3,5-dien-3-amine
CID 13112058
N,N-dimethylcyclohepta-1,3,5-trien-1-amine
CID 13380462
Trimethyl-(5-methylcyclopenta-1,3-dien-1-yl)azanium
CID 68265254
(2E,4Z)-N,N-dimethylocta-2,4-dien-3-amine
CID 89129802
(1Z,3E)-N,N-dimethyl-2-(methylideneamino)hepta-1,3-dien-1-amine
CID 89245508
N,N-dimethylnona-2,4,6-trien-4-amine
CID 90801555
N,N-dimethylhepta-2,4-dien-3-amine
CID 90860065
N,N-dimethylhepta-3,5-dien-3-amine
CID 91392433
Cyclopenta-1,3-dien-1-yl-ethyl-dimethylazanium
CID 101582737
Cyclopenta-1,3-dien-1-yl(trimethyl)azanium
CID 102304896
(2E,4Z)-N,N-dimethylhepta-2,4-dien-3-amine
CID 117646502

Frequently Asked Questions

What is the IUPAC name of hepta-3,5-dien-3-yl-methyl-methylideneazanium?
The IUPAC name of hepta-3,5-dien-3-yl-methyl-methylideneazanium (CID 123341973) is hepta-3,5-dien-3-yl-methyl-methylideneazanium.
What is the SMILES notation for hepta-3,5-dien-3-yl-methyl-methylideneazanium?
The canonical SMILES for hepta-3,5-dien-3-yl-methyl-methylideneazanium is C=[N+](C)C(=CC=CC)CC.
What is the InChIKey of hepta-3,5-dien-3-yl-methyl-methylideneazanium?
The InChIKey is TZQKYQFWKPZEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N/c1-5-7-8-9(6-2)10(3)4/h5,7-8H,3,6H2,1-2,4H3/q+1.
What are the key properties of hepta-3,5-dien-3-yl-methyl-methylideneazanium?
hepta-3,5-dien-3-yl-methyl-methylideneazanium has a molecular weight of 138.23 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-3,5-dien-3-yl-methyl-methylideneazanium is sourced from PubChem (CID 123341973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).