[1-[4-(ethylamino)cyclohex-3-en-1-yl]-4-methylpentan-3-ylidene]-methyl-(4-methylpent-1-en-2-yl)azanium

C21H39N2+ — CID 123249569

IUPAC[1-[4-(ethylamino)cyclohex-3-en-1-yl]-4-methylpentan-3-ylidene]-methyl-(4-methylpent-1-en-2-yl)azanium
SMILESC=C(CC(C)C)/[N+](C)=C(/CCC1CC=C(NCC)CC1)C(C)C
InChIInChI=1S/C21H39N2/c1-8-22-20-12-9-19(10-13-20)11-14-21(17(4)5)23(7)18(6)15-16(2)3/h12,16-17,19,22H,6,8-11,13-15H2,1-5,7H3/q+1/b23-21-
InChIKeyZTHVEQDTDSSLMB-LNVKXUELSA-N
MW319.56 g/mol
LogP5.36
Rot. Bonds9

About [1-[4-(ethylamino)cyclohex-3-en-1-yl]-4-methylpentan-3-ylidene]-methyl-(4-methylpent-1-en-2-yl)azanium

[1-[4-(ethylamino)cyclohex-3-en-1-yl]-4-methylpentan-3-ylidene]-methyl-(4-methylpent-1-en-2-yl)azanium (PubChem CID 123249569) has the molecular formula C21H39N2+ and a molecular weight of 319.56 g/mol. Its IUPAC name is [1-[4-(ethylamino)cyclohex-3-en-1-yl]-4-methylpentan-3-ylidene]-methyl-(4-methylpent-1-en-2-yl)azanium.

Molecular Properties

Compound Name[1-[4-(ethylamino)cyclohex-3-en-1-yl]-4-methylpentan-3-ylidene]-methyl-(4-methylpent-1-en-2-yl)azanium
PubChem CID123249569
Molecular FormulaC21H39N2+
Molecular Weight319.56 g/mol
Exact Mass319.31
IUPAC Name[1-[4-(ethylamino)cyclohex-3-en-1-yl]-4-methylpentan-3-ylidene]-methyl-(4-methylpent-1-en-2-yl)azanium
SMILESC=C(CC(C)C)/[N+](C)=C(/CCC1CC=C(NCC)CC1)C(C)C
InChIInChI=1S/C21H39N2/c1-8-22-20-12-9-19(10-13-20)11-14-21(17(4)5)23(7)18(6)15-16(2)3/h12,16-17,19,22H,6,8-11,13-15H2,1-5,7H3/q+1/b23-21-
InChIKeyZTHVEQDTDSSLMB-LNVKXUELSA-N
XLogP5.36
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[Bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-4-propan-2-yl-1,2-dihydroazete;zirconium
CID 58690907
2-[Bis(4-ethyl-2,3-dihydroazet-2-yl)methyl]-4-ethyl-1,2-dihydroazete
CID 59593610
N,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine
CID 91131011
8-[(E,6E)-6-(azocan-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-4,4-dimethyl-3,5,6,7-tetrahydro-2H-azocine
CID 121306107
N,3,8-trimethyl-N-[7-(2-methyl-3-methylideneheptyl)iminooct-2-en-2-yl]non-7-en-1-amine
CID 123241621
2-ethyl-N-(3-imino-4-methylpentyl)-7,12,16-trimethylheptadeca-11,15-dien-1-amine
CID 123367181
(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
3-imino-4-methyl-N-(4-methylcyclohexen-1-yl)cyclohexan-1-amine
CID 134564048
N-[(3Z,7Z)-6,9-dimethyldeca-3,7-dien-4-yl]-4-ethanimidoylcyclohexan-1-amine
CID 135234115
(E,7R,9S)-13-imino-N,2,9-trimethylpentadec-4-en-7-amine
CID 138632933
N-[(E)-5-methyl-4-methyliminooct-2-en-2-yl]cyclohexanamine
CID 143440305
ethane;N-[(E)-5-methyl-4-methyliminooct-2-en-2-yl]cyclohexanamine
CID 143656319

Frequently Asked Questions

What is the IUPAC name of [1-[4-(ethylamino)cyclohex-3-en-1-yl]-4-methylpentan-3-ylidene]-methyl-(4-methylpent-1-en-2-yl)azanium?
The IUPAC name of [1-[4-(ethylamino)cyclohex-3-en-1-yl]-4-methylpentan-3-ylidene]-methyl-(4-methylpent-1-en-2-yl)azanium (CID 123249569) is [1-[4-(ethylamino)cyclohex-3-en-1-yl]-4-methylpentan-3-ylidene]-methyl-(4-methylpent-1-en-2-yl)azanium.
What is the SMILES notation for [1-[4-(ethylamino)cyclohex-3-en-1-yl]-4-methylpentan-3-ylidene]-methyl-(4-methylpent-1-en-2-yl)azanium?
The canonical SMILES for [1-[4-(ethylamino)cyclohex-3-en-1-yl]-4-methylpentan-3-ylidene]-methyl-(4-methylpent-1-en-2-yl)azanium is C=C(CC(C)C)/[N+](C)=C(/CCC1CC=C(NCC)CC1)C(C)C.
What is the InChIKey of [1-[4-(ethylamino)cyclohex-3-en-1-yl]-4-methylpentan-3-ylidene]-methyl-(4-methylpent-1-en-2-yl)azanium?
The InChIKey is ZTHVEQDTDSSLMB-LNVKXUELSA-N. The full InChI is InChI=1S/C21H39N2/c1-8-22-20-12-9-19(10-13-20)11-14-21(17(4)5)23(7)18(6)15-16(2)3/h12,16-17,19,22H,6,8-11,13-15H2,1-5,7H3/q+1/b23-21-.
What are the key properties of [1-[4-(ethylamino)cyclohex-3-en-1-yl]-4-methylpentan-3-ylidene]-methyl-(4-methylpent-1-en-2-yl)azanium?
[1-[4-(ethylamino)cyclohex-3-en-1-yl]-4-methylpentan-3-ylidene]-methyl-(4-methylpent-1-en-2-yl)azanium has a molecular weight of 319.56 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(ethylamino)cyclohex-3-en-1-yl]-4-methylpentan-3-ylidene]-methyl-(4-methylpent-1-en-2-yl)azanium is sourced from PubChem (CID 123249569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).