[5-[[[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-methylamino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene-diethylazanium

C23H38N3+ — CID 163249315

IUPAC[5-[[[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-methylamino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene-diethylazanium
SMILESC=C(/C=C\C(N)=C/C)CCN(C)CC1=CC=C(C)C(C=[N+](CC)CC)C1
InChIInChI=1S/C23H38N3/c1-7-23(24)13-10-19(4)14-15-25(6)17-21-12-11-20(5)22(16-21)18-26(8-2)9-3/h7,10-13,18,22H,4,8-9,14-17,24H2,1-3,5-6H3/q+1/b13-10-,23-7+
InChIKeyXYLNFXMGJORCGM-UPHXHBGMSA-N
MW356.58 g/mol
LogP4.30
Rot. Bonds10

About [5-[[[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-methylamino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene-diethylazanium

[5-[[[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-methylamino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene-diethylazanium (PubChem CID 163249315) has the molecular formula C23H38N3+ and a molecular weight of 356.58 g/mol. Its IUPAC name is [5-[[[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-methylamino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene-diethylazanium.

Molecular Properties

Compound Name[5-[[[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-methylamino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene-diethylazanium
PubChem CID163249315
Molecular FormulaC23H38N3+
Molecular Weight356.58 g/mol
Exact Mass356.31
IUPAC Name[5-[[[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-methylamino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene-diethylazanium
SMILESC=C(/C=C\C(N)=C/C)CCN(C)CC1=CC=C(C)C(C=[N+](CC)CC)C1
InChIInChI=1S/C23H38N3/c1-7-23(24)13-10-19(4)14-15-25(6)17-21-12-11-20(5)22(16-21)18-26(8-2)9-3/h7,10-13,18,22H,4,8-9,14-17,24H2,1-3,5-6H3/q+1/b13-10-,23-7+
InChIKeyXYLNFXMGJORCGM-UPHXHBGMSA-N
XLogP4.30
TPSA32.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze [5-[[[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-methylamino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene-diethylazanium with MolForge

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Related Compounds

(5Z)-3-[[3-(3-fluoro-3-methylbutyl)-1,4-dimethyl-2H-pyridin-6-yl]methyliminomethyl]-2-methylhepta-1,3,5-trien-4-amine
CID 173733206
12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine
CID 89108632
12-(4-propyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(1Z,3Z)-3-propylhexa-1,3,5-trienyl]dodecan-1-amine
CID 89108640
(3Z,5Z)-1-[5-(5-iminopentan-2-yl)cyclohexa-1,3-dien-1-yl]-10,10a-dihydro-2H-1-benzazocin-5-amine
CID 89531137
N-[1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-3-iminopropan-1-amine
CID 90048178
[3-[[(3-Ethyl-4,5-dimethylhex-1-en-2-yl)-methylazaniumylidene]methyl]-4,5-dimethylhepta-1,3-dien-2-yl]-dimethyl-propylazanium
CID 90941773
N,2-dimethyl-3-[(3Z)-4-[1-(2-methylpropyl)piperidin-4-yl]hepta-1,3-dien-3-yl]iminopropan-1-amine
CID 91241257
1-[5-(3,4-dihydro-2H-pyridin-1-ium-1-yl)-3-(2-ethylbuta-2,3-dienyl)-7-methylcyclohepta-2,4-dien-1-yl]-N-ethylbut-2-en-1-amine
CID 123288955
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
N-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine
CID 123899882
[4-[1-[4-(methylideneamino)-1-prop-1-en-2-yl-3-propyl-3,6-dihydro-2H-pyridin-5-yl]ethenyl]cyclohexa-1,3-dien-1-yl]methanimine
CID 130183127
(3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine
CID 134187705

Frequently Asked Questions

What is the IUPAC name of [5-[[[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-methylamino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene-diethylazanium?
The IUPAC name of [5-[[[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-methylamino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene-diethylazanium (CID 163249315) is [5-[[[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-methylamino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene-diethylazanium.
What is the SMILES notation for [5-[[[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-methylamino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene-diethylazanium?
The canonical SMILES for [5-[[[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-methylamino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene-diethylazanium is C=C(/C=C\C(N)=C/C)CCN(C)CC1=CC=C(C)C(C=[N+](CC)CC)C1.
What is the InChIKey of [5-[[[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-methylamino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene-diethylazanium?
The InChIKey is XYLNFXMGJORCGM-UPHXHBGMSA-N. The full InChI is InChI=1S/C23H38N3/c1-7-23(24)13-10-19(4)14-15-25(6)17-21-12-11-20(5)22(16-21)18-26(8-2)9-3/h7,10-13,18,22H,4,8-9,14-17,24H2,1-3,5-6H3/q+1/b13-10-,23-7+.
What are the key properties of [5-[[[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-methylamino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene-diethylazanium?
[5-[[[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-methylamino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene-diethylazanium has a molecular weight of 356.58 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-methylamino]methyl]-2-methylcyclohexa-2,4-dien-1-yl]methylidene-diethylazanium is sourced from PubChem (CID 163249315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).