ethyl-methylidene-[2-(methylideneamino)hexa-2,4-dien-3-yl]azanium

C10H17N2+ — CID 123356613

IUPACethyl-methylidene-[2-(methylideneamino)hexa-2,4-dien-3-yl]azanium
SMILESC=NC(C)=C(C=CC)[N+](=C)CC
InChIInChI=1S/C10H17N2/c1-6-8-10(9(3)11-4)12(5)7-2/h6,8H,4-5,7H2,1-3H3/q+1
InChIKeyGQKOIGNQRSPRBG-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.23
Rot. Bonds4

About ethyl-methylidene-[2-(methylideneamino)hexa-2,4-dien-3-yl]azanium

ethyl-methylidene-[2-(methylideneamino)hexa-2,4-dien-3-yl]azanium (PubChem CID 123356613) has the molecular formula C10H17N2+ and a molecular weight of 165.26 g/mol. Its IUPAC name is ethyl-methylidene-[2-(methylideneamino)hexa-2,4-dien-3-yl]azanium.

Molecular Properties

Compound Nameethyl-methylidene-[2-(methylideneamino)hexa-2,4-dien-3-yl]azanium
PubChem CID123356613
Molecular FormulaC10H17N2+
Molecular Weight165.26 g/mol
Exact Mass165.14
IUPAC Nameethyl-methylidene-[2-(methylideneamino)hexa-2,4-dien-3-yl]azanium
SMILESC=NC(C)=C(C=CC)[N+](=C)CC
InChIInChI=1S/C10H17N2/c1-6-8-10(9(3)11-4)12(5)7-2/h6,8H,4-5,7H2,1-3H3/q+1
InChIKeyGQKOIGNQRSPRBG-UHFFFAOYSA-N
XLogP2.23
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(E)-2-(5-fluoro-2-methylidene-1-pyridinyl)prop-1-enyl]methanimine
CID 90154146
N-[2-(5-fluoro-2-methylidene-1-pyridinyl)prop-1-enyl]methanimine
CID 123683639
N,N-diethylpenta-1,3-dien-3-amine
CID 6713340
1-ethyl-N,N-dimethyl-2H-pyridin-4-amine
CID 19782352
(3E)-N,N-diethylpenta-1,3-dien-3-amine
CID 22149544
(2E,4Z)-N,N-diethylhexa-2,4-dien-3-amine
CID 57711765
N,N-diethylhexa-2,4-dien-3-amine
CID 76600283
N-[(2Z,4Z,6Z)-5-(ethylideneamino)octa-2,4,6-trien-4-yl]ethanimine
CID 89207277
(2Z,4E,6E)-N-ethyl-N-methylocta-2,4,6-trien-4-amine
CID 89387173
(2E,4Z)-N,N-dimethyl-1-methyliminohexa-2,4-dien-3-amine
CID 89531254
N,N-diethylpenta-1,3-dien-2-amine
CID 90713679
N,N-dimethyl-1-(methylideneamino)penta-1,3-dien-2-amine
CID 91141901

Frequently Asked Questions

What is the IUPAC name of ethyl-methylidene-[2-(methylideneamino)hexa-2,4-dien-3-yl]azanium?
The IUPAC name of ethyl-methylidene-[2-(methylideneamino)hexa-2,4-dien-3-yl]azanium (CID 123356613) is ethyl-methylidene-[2-(methylideneamino)hexa-2,4-dien-3-yl]azanium.
What is the SMILES notation for ethyl-methylidene-[2-(methylideneamino)hexa-2,4-dien-3-yl]azanium?
The canonical SMILES for ethyl-methylidene-[2-(methylideneamino)hexa-2,4-dien-3-yl]azanium is C=NC(C)=C(C=CC)[N+](=C)CC.
What is the InChIKey of ethyl-methylidene-[2-(methylideneamino)hexa-2,4-dien-3-yl]azanium?
The InChIKey is GQKOIGNQRSPRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2/c1-6-8-10(9(3)11-4)12(5)7-2/h6,8H,4-5,7H2,1-3H3/q+1.
What are the key properties of ethyl-methylidene-[2-(methylideneamino)hexa-2,4-dien-3-yl]azanium?
ethyl-methylidene-[2-(methylideneamino)hexa-2,4-dien-3-yl]azanium has a molecular weight of 165.26 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methylidene-[2-(methylideneamino)hexa-2,4-dien-3-yl]azanium is sourced from PubChem (CID 123356613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).