[3-[[(3-ethyl-4,5-dimethylhex-1-en-2-yl)-methylazaniumylidene]methyl]-4,5-dimethylhepta-1,3-dien-2-yl]-dimethyl-propylazanium

C26H50N2+2 — CID 90941773

IUPAC[3-[[(3-ethyl-4,5-dimethylhex-1-en-2-yl)-methylazaniumylidene]methyl]-4,5-dimethylhepta-1,3-dien-2-yl]-dimethyl-propylazanium
SMILESC=C(C(CC)C(C)C(C)C)/[N+](C)=C/C(C(=C)[N+](C)(C)CCC)=C(C)C(C)CC
InChIInChI=1S/C26H50N2/c1-14-17-28(12,13)24(10)26(22(8)20(6)15-2)18-27(11)23(9)25(16-3)21(7)19(4)5/h18-21,25H,9-10,14-17H2,1-8,11-13H3/q+2/b26-22?,27-18+
InChIKeyVFCDARPTAKEHBC-VOHNZXETSA-N
MW390.70 g/mol
LogP6.89
Rot. Bonds12

About [3-[[(3-ethyl-4,5-dimethylhex-1-en-2-yl)-methylazaniumylidene]methyl]-4,5-dimethylhepta-1,3-dien-2-yl]-dimethyl-propylazanium

[3-[[(3-ethyl-4,5-dimethylhex-1-en-2-yl)-methylazaniumylidene]methyl]-4,5-dimethylhepta-1,3-dien-2-yl]-dimethyl-propylazanium (PubChem CID 90941773) has the molecular formula C26H50N2+2 and a molecular weight of 390.70 g/mol. Its IUPAC name is [3-[[(3-ethyl-4,5-dimethylhex-1-en-2-yl)-methylazaniumylidene]methyl]-4,5-dimethylhepta-1,3-dien-2-yl]-dimethyl-propylazanium.

Molecular Properties

Compound Name[3-[[(3-ethyl-4,5-dimethylhex-1-en-2-yl)-methylazaniumylidene]methyl]-4,5-dimethylhepta-1,3-dien-2-yl]-dimethyl-propylazanium
PubChem CID90941773
Molecular FormulaC26H50N2+2
Molecular Weight390.70 g/mol
Exact Mass390.40
IUPAC Name[3-[[(3-ethyl-4,5-dimethylhex-1-en-2-yl)-methylazaniumylidene]methyl]-4,5-dimethylhepta-1,3-dien-2-yl]-dimethyl-propylazanium
SMILESC=C(C(CC)C(C)C(C)C)/[N+](C)=C/C(C(=C)[N+](C)(C)CCC)=C(C)C(C)CC
InChIInChI=1S/C26H50N2/c1-14-17-28(12,13)24(10)26(22(8)20(6)15-2)18-27(11)23(9)25(16-3)21(7)19(4)5/h18-21,25H,9-10,14-17H2,1-8,11-13H3/q+2/b26-22?,27-18+
InChIKeyVFCDARPTAKEHBC-VOHNZXETSA-N
XLogP6.89
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.70
LogP ≤ 56.89
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(Dimethylamino)ethenyl]-3,4-dimethylhex-2-enylidene]-propyl-[1-(2,3,4-trimethylcyclopentyl)ethenyl]azanium
CID 91801880
(2Z,4Z)-N,6-dimethyl-N-[(Z)-4-methylideneoct-2-en-2-yl]-3-(methyliminomethyl)hepta-2,4-dien-4-amine
CID 129066207
N-[4-(8a-methyl-8H-quinolin-6-yl)-3-methylbutan-2-yl]-N-methylhexa-1,5-dien-2-amine
CID 134287846
N-ethyl-6-[6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-3-methyl-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]heptan-1-amine
CID 135228935
ethane;(2Z)-2-ethylidene-N-[(2E,4Z)-6-methyl-4-propylocta-2,4-dien-3-yl]hexan-1-imine
CID 141877333
(2Z,4E,6E,8Z)-6-butan-2-yl-2,4,5-trimethyl-9-N-methylidenetetradeca-2,4,6,8-tetraene-1,9-diimine
CID 155315991
[5-[[[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-methylamino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene-diethylazanium
CID 163249315
N,N-diethyl-4-[[(2Z)-2-ethylidene-4,4-dimethylpentyl]iminomethyl]cyclohexa-1,3-dien-1-amine
CID 163488920
N-[(1Z,3E)-1-[7-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-3,4-dimethyl-4,5-dihydro-3H-azepin-2-yl]penta-1,3-dien-3-yl]-2-methyl-N-propylhexan-1-amine
CID 170021584
(E,3Z,4E,8Z)-5-ethenyl-3-ethylidene-8-[2-(5-methyl-1-oct-7-en-4-yl-3,6-dihydro-2H-pyridin-4-yl)ethylidene]-4-[(Z)-pent-2-enylidene]-N-prop-1-en-2-yldodec-9-en-1-imine
CID 173815931
2,6,9,13-Tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene
CID 10647654
(2Z)-2-ethylidene-N-[(2E,4Z)-6-methyl-4-propylocta-2,4-dien-3-yl]hexan-1-imine
CID 141877334

Frequently Asked Questions

What is the IUPAC name of [3-[[(3-ethyl-4,5-dimethylhex-1-en-2-yl)-methylazaniumylidene]methyl]-4,5-dimethylhepta-1,3-dien-2-yl]-dimethyl-propylazanium?
The IUPAC name of [3-[[(3-ethyl-4,5-dimethylhex-1-en-2-yl)-methylazaniumylidene]methyl]-4,5-dimethylhepta-1,3-dien-2-yl]-dimethyl-propylazanium (CID 90941773) is [3-[[(3-ethyl-4,5-dimethylhex-1-en-2-yl)-methylazaniumylidene]methyl]-4,5-dimethylhepta-1,3-dien-2-yl]-dimethyl-propylazanium.
What is the SMILES notation for [3-[[(3-ethyl-4,5-dimethylhex-1-en-2-yl)-methylazaniumylidene]methyl]-4,5-dimethylhepta-1,3-dien-2-yl]-dimethyl-propylazanium?
The canonical SMILES for [3-[[(3-ethyl-4,5-dimethylhex-1-en-2-yl)-methylazaniumylidene]methyl]-4,5-dimethylhepta-1,3-dien-2-yl]-dimethyl-propylazanium is C=C(C(CC)C(C)C(C)C)/[N+](C)=C/C(C(=C)[N+](C)(C)CCC)=C(C)C(C)CC.
What is the InChIKey of [3-[[(3-ethyl-4,5-dimethylhex-1-en-2-yl)-methylazaniumylidene]methyl]-4,5-dimethylhepta-1,3-dien-2-yl]-dimethyl-propylazanium?
The InChIKey is VFCDARPTAKEHBC-VOHNZXETSA-N. The full InChI is InChI=1S/C26H50N2/c1-14-17-28(12,13)24(10)26(22(8)20(6)15-2)18-27(11)23(9)25(16-3)21(7)19(4)5/h18-21,25H,9-10,14-17H2,1-8,11-13H3/q+2/b26-22?,27-18+.
What are the key properties of [3-[[(3-ethyl-4,5-dimethylhex-1-en-2-yl)-methylazaniumylidene]methyl]-4,5-dimethylhepta-1,3-dien-2-yl]-dimethyl-propylazanium?
[3-[[(3-ethyl-4,5-dimethylhex-1-en-2-yl)-methylazaniumylidene]methyl]-4,5-dimethylhepta-1,3-dien-2-yl]-dimethyl-propylazanium has a molecular weight of 390.70 g/mol, XLogP of 6.89, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-ethyl-4,5-dimethylhex-1-en-2-yl)-methylazaniumylidene]methyl]-4,5-dimethylhepta-1,3-dien-2-yl]-dimethyl-propylazanium is sourced from PubChem (CID 90941773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).