4-[3-(2-methylcyclohex-3-en-1-yl)-1-(6-methylcyclohex-2-en-1-yl)buta-1,3-dienyl]-1-propyl-3,5-dihydro-2H-pyrazin-1-ium

C25H39N2+ — CID 123541845

IUPAC4-[3-(2-methylcyclohex-3-en-1-yl)-1-(6-methylcyclohex-2-en-1-yl)buta-1,3-dienyl]-1-propyl-3,5-dihydro-2H-pyrazin-1-ium
SMILESC=C(C=C(C1C=CCCC1C)N1CC=[N+](CCC)CC1)C1CCC=CC1C
InChIInChI=1S/C25H39N2/c1-5-14-26-15-17-27(18-16-26)25(24-13-9-7-11-21(24)3)19-22(4)23-12-8-6-10-20(23)2/h6,9-10,13,15,19-21,23-24H,4-5,7-8,11-12,14,16-18H2,1-3H3/q+1
InChIKeyXKHADHPUAKRNIJ-UHFFFAOYSA-N
MW367.60 g/mol
LogP5.44
Rot. Bonds6

About 4-[3-(2-methylcyclohex-3-en-1-yl)-1-(6-methylcyclohex-2-en-1-yl)buta-1,3-dienyl]-1-propyl-3,5-dihydro-2H-pyrazin-1-ium

4-[3-(2-methylcyclohex-3-en-1-yl)-1-(6-methylcyclohex-2-en-1-yl)buta-1,3-dienyl]-1-propyl-3,5-dihydro-2H-pyrazin-1-ium (PubChem CID 123541845) has the molecular formula C25H39N2+ and a molecular weight of 367.60 g/mol. Its IUPAC name is 4-[3-(2-methylcyclohex-3-en-1-yl)-1-(6-methylcyclohex-2-en-1-yl)buta-1,3-dienyl]-1-propyl-3,5-dihydro-2H-pyrazin-1-ium.

Molecular Properties

Compound Name4-[3-(2-methylcyclohex-3-en-1-yl)-1-(6-methylcyclohex-2-en-1-yl)buta-1,3-dienyl]-1-propyl-3,5-dihydro-2H-pyrazin-1-ium
PubChem CID123541845
Molecular FormulaC25H39N2+
Molecular Weight367.60 g/mol
Exact Mass367.31
IUPAC Name4-[3-(2-methylcyclohex-3-en-1-yl)-1-(6-methylcyclohex-2-en-1-yl)buta-1,3-dienyl]-1-propyl-3,5-dihydro-2H-pyrazin-1-ium
SMILESC=C(C=C(C1C=CCCC1C)N1CC=[N+](CCC)CC1)C1CCC=CC1C
InChIInChI=1S/C25H39N2/c1-5-14-26-15-17-27(18-16-26)25(24-13-9-7-11-21(24)3)19-22(4)23-12-8-6-10-20(23)2/h6,9-10,13,15,19-21,23-24H,4-5,7-8,11-12,14,16-18H2,1-3H3/q+1
InChIKeyXKHADHPUAKRNIJ-UHFFFAOYSA-N
XLogP5.44
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.60
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[(3R,4bR)-9-hept-6-enyl-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine
CID 90269809
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
N-[(1Z)-1-[1-(4-cyclohexylbutyl)-2-methylidene-4H-pyridin-3-ylidene]propyl]ethanimine;methane
CID 143699563
N-[(3Z)-5-tert-butyl-7,7-dimethylocta-1,3-dien-4-yl]ethanimine;N'-[3-(dimethylamino)propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 144768984
N-[2-methylidene-7-(3-methyl-2H-pyridin-1-yl)-6-propan-2-yl-3-prop-1-en-2-yl-5,6-dihydro-1H-quinolin-8-yl]methanimine
CID 155010539
N-[(1Z)-1-[7-(2,3-dimethylhex-4-en-3-yl)-1,2,2-trimethyl-11-propan-2-ylidene-3,6,7,8-tetrahydrobenzo[b]quinolizin-4-ylidene]ethyl]methanimine
CID 155328019
[5-[[[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-methylamino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene-diethylazanium
CID 163249315
(E)-N-[[(8aR)-4a,8a-dihydronaphthalen-1-yl]methyl]-N-[[(4S,7aS)-4-methyl-1a,3,4,7a-tetrahydro-1H-cyclopropa[b]naphthalen-7-yl]methyl]-4-methyliminobut-2-en-2-amine
CID 169846207
2,9-Dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene
CID 10526717
N-[(1Z)-1-[1-(4-cyclohexylbutyl)-2-methylidene-4H-pyridin-3-ylidene]propyl]ethanimine
CID 143699564
N-methyl-N-(2-methylbut-3-enyl)-2-[(3Z)-2-methylidene-3-prop-2-enylidene-4-pyridinyl]hex-5-en-1-amine
CID 172606854

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylcyclohex-3-en-1-yl)-1-(6-methylcyclohex-2-en-1-yl)buta-1,3-dienyl]-1-propyl-3,5-dihydro-2H-pyrazin-1-ium?
The IUPAC name of 4-[3-(2-methylcyclohex-3-en-1-yl)-1-(6-methylcyclohex-2-en-1-yl)buta-1,3-dienyl]-1-propyl-3,5-dihydro-2H-pyrazin-1-ium (CID 123541845) is 4-[3-(2-methylcyclohex-3-en-1-yl)-1-(6-methylcyclohex-2-en-1-yl)buta-1,3-dienyl]-1-propyl-3,5-dihydro-2H-pyrazin-1-ium.
What is the SMILES notation for 4-[3-(2-methylcyclohex-3-en-1-yl)-1-(6-methylcyclohex-2-en-1-yl)buta-1,3-dienyl]-1-propyl-3,5-dihydro-2H-pyrazin-1-ium?
The canonical SMILES for 4-[3-(2-methylcyclohex-3-en-1-yl)-1-(6-methylcyclohex-2-en-1-yl)buta-1,3-dienyl]-1-propyl-3,5-dihydro-2H-pyrazin-1-ium is C=C(C=C(C1C=CCCC1C)N1CC=[N+](CCC)CC1)C1CCC=CC1C.
What is the InChIKey of 4-[3-(2-methylcyclohex-3-en-1-yl)-1-(6-methylcyclohex-2-en-1-yl)buta-1,3-dienyl]-1-propyl-3,5-dihydro-2H-pyrazin-1-ium?
The InChIKey is XKHADHPUAKRNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N2/c1-5-14-26-15-17-27(18-16-26)25(24-13-9-7-11-21(24)3)19-22(4)23-12-8-6-10-20(23)2/h6,9-10,13,15,19-21,23-24H,4-5,7-8,11-12,14,16-18H2,1-3H3/q+1.
What are the key properties of 4-[3-(2-methylcyclohex-3-en-1-yl)-1-(6-methylcyclohex-2-en-1-yl)buta-1,3-dienyl]-1-propyl-3,5-dihydro-2H-pyrazin-1-ium?
4-[3-(2-methylcyclohex-3-en-1-yl)-1-(6-methylcyclohex-2-en-1-yl)buta-1,3-dienyl]-1-propyl-3,5-dihydro-2H-pyrazin-1-ium has a molecular weight of 367.60 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylcyclohex-3-en-1-yl)-1-(6-methylcyclohex-2-en-1-yl)buta-1,3-dienyl]-1-propyl-3,5-dihydro-2H-pyrazin-1-ium is sourced from PubChem (CID 123541845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).