methyl-(4-methyl-3-methylidenehex-4-en-2-ylidene)-prop-1-enylazanium

C12H20N+ — CID 123563926

IUPACmethyl-(4-methyl-3-methylidenehex-4-en-2-ylidene)-prop-1-enylazanium
SMILESC=C(C(C)=CC)/C(C)=[N+](\C)C=CC
InChIInChI=1S/C12H20N/c1-7-9-13(6)12(5)11(4)10(3)8-2/h7-9H,4H2,1-3,5-6H3/q+1/b9-7?,10-8?,13-12+
InChIKeyCCBDBTMFNVIPSV-PNEGJUSNSA-N
MW178.30 g/mol
LogP3.15
Rot. Bonds3

About methyl-(4-methyl-3-methylidenehex-4-en-2-ylidene)-prop-1-enylazanium

methyl-(4-methyl-3-methylidenehex-4-en-2-ylidene)-prop-1-enylazanium (PubChem CID 123563926) has the molecular formula C12H20N+ and a molecular weight of 178.30 g/mol. Its IUPAC name is methyl-(4-methyl-3-methylidenehex-4-en-2-ylidene)-prop-1-enylazanium.

Molecular Properties

Compound Namemethyl-(4-methyl-3-methylidenehex-4-en-2-ylidene)-prop-1-enylazanium
PubChem CID123563926
Molecular FormulaC12H20N+
Molecular Weight178.30 g/mol
Exact Mass178.16
IUPAC Namemethyl-(4-methyl-3-methylidenehex-4-en-2-ylidene)-prop-1-enylazanium
SMILESC=C(C(C)=CC)/C(C)=[N+](\C)C=CC
InChIInChI=1S/C12H20N/c1-7-9-13(6)12(5)11(4)10(3)8-2/h7-9H,4H2,1-3,5-6H3/q+1/b9-7?,10-8?,13-12+
InChIKeyCCBDBTMFNVIPSV-PNEGJUSNSA-N
XLogP3.15
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 53.15
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

(1Z)-1-Benzazocine
CID 17846319
2-Pentylazocine
CID 57095178
2-[(2Z,4Z)-3-fluorohexa-2,4-dien-2-yl]-3,8-dimethylideneazecine
CID 130341015
6-[(E)-1-fluoroprop-1-enyl]-5,7-dimethyl-4H-azepine
CID 144030424
(3E,5Z)-3-fluoro-5-methyl-N-[(Z)-prop-1-enyl]hepta-3,5-dien-2-imine
CID 172361995
2,5-di(propan-2-yl)-3H-azepine
CID 10241356
2,5-dimethyl-3H-azepine
CID 11819081
Benz[b]azocine
CID 23636810
1-(3,6-difluoro-4-methylcyclohepta-1,3,6-trien-1-yl)-N-ethenylpropan-1-imine
CID 142120016
1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine
CID 144796412
(Z)-N-[(E)-but-1-enyl]-3-[(E)-1-fluoroprop-1-enyl]-4-methylhept-3-en-2-imine
CID 145143636
1-[5-fluoro-6-methylidene-1-(2-methylprop-1-enyl)-3-pyridinyl]-N-[(2Z)-3-methylpenta-2,4-dien-2-yl]ethanimine
CID 153383099

Frequently Asked Questions

What is the IUPAC name of methyl-(4-methyl-3-methylidenehex-4-en-2-ylidene)-prop-1-enylazanium?
The IUPAC name of methyl-(4-methyl-3-methylidenehex-4-en-2-ylidene)-prop-1-enylazanium (CID 123563926) is methyl-(4-methyl-3-methylidenehex-4-en-2-ylidene)-prop-1-enylazanium.
What is the SMILES notation for methyl-(4-methyl-3-methylidenehex-4-en-2-ylidene)-prop-1-enylazanium?
The canonical SMILES for methyl-(4-methyl-3-methylidenehex-4-en-2-ylidene)-prop-1-enylazanium is C=C(C(C)=CC)/C(C)=[N+](\C)C=CC.
What is the InChIKey of methyl-(4-methyl-3-methylidenehex-4-en-2-ylidene)-prop-1-enylazanium?
The InChIKey is CCBDBTMFNVIPSV-PNEGJUSNSA-N. The full InChI is InChI=1S/C12H20N/c1-7-9-13(6)12(5)11(4)10(3)8-2/h7-9H,4H2,1-3,5-6H3/q+1/b9-7?,10-8?,13-12+.
What are the key properties of methyl-(4-methyl-3-methylidenehex-4-en-2-ylidene)-prop-1-enylazanium?
methyl-(4-methyl-3-methylidenehex-4-en-2-ylidene)-prop-1-enylazanium has a molecular weight of 178.30 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(4-methyl-3-methylidenehex-4-en-2-ylidene)-prop-1-enylazanium is sourced from PubChem (CID 123563926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).