(3-ethyl-3,4,5-trimethylhept-5-en-2-ylidene)-hexyl-methylazanium

C19H38N+ — CID 123423893

IUPAC(3-ethyl-3,4,5-trimethylhept-5-en-2-ylidene)-hexyl-methylazanium
SMILESCC=C(C)C(C)C(C)(CC)/C(C)=[N+](\C)CCCCCC
InChIInChI=1S/C19H38N/c1-9-12-13-14-15-20(8)18(6)19(7,11-3)17(5)16(4)10-2/h10,17H,9,11-15H2,1-8H3/q+1/b16-10?,20-18+
InChIKeyZAGBZCXXNUMIMY-PCDBVBHLSA-N
MW280.52 g/mol
LogP5.69
Rot. Bonds9

About (3-ethyl-3,4,5-trimethylhept-5-en-2-ylidene)-hexyl-methylazanium

(3-ethyl-3,4,5-trimethylhept-5-en-2-ylidene)-hexyl-methylazanium (PubChem CID 123423893) has the molecular formula C19H38N+ and a molecular weight of 280.52 g/mol. Its IUPAC name is (3-ethyl-3,4,5-trimethylhept-5-en-2-ylidene)-hexyl-methylazanium.

Molecular Properties

Compound Name(3-ethyl-3,4,5-trimethylhept-5-en-2-ylidene)-hexyl-methylazanium
PubChem CID123423893
Molecular FormulaC19H38N+
Molecular Weight280.52 g/mol
Exact Mass280.30
IUPAC Name(3-ethyl-3,4,5-trimethylhept-5-en-2-ylidene)-hexyl-methylazanium
SMILESCC=C(C)C(C)C(C)(CC)/C(C)=[N+](\C)CCCCCC
InChIInChI=1S/C19H38N/c1-9-12-13-14-15-20(8)18(6)19(7,11-3)17(5)16(4)10-2/h10,17H,9,11-15H2,1-8H3/q+1/b16-10?,20-18+
InChIKeyZAGBZCXXNUMIMY-PCDBVBHLSA-N
XLogP5.69
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.52
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dimethylpent-3-en-2-yl-(5-methylhexan-3-ylidene)-(2,2,5,5-tetramethylhexan-3-yl)azanium
CID 89169375
Hexyl-(6-methyloct-4-en-2-ylidene)-propylazanium
CID 123288679
5-Tert-butylhepta-3,5-dien-2-ylidene-(4-ethyl-3-methyl-5-methylidenehept-6-en-3-yl)-methylazanium
CID 123448283
N-(5,7-dimethyl-3-propan-2-yloct-6-enyl)propan-2-imine
CID 123758583
7-methyl-N-[2-(3,5,5-trimethyl-1-propylazepan-3-yl)ethyl]dodec-6-en-2-imine
CID 123974890
N-[7-(1,3-dimethylcyclohex-3-en-1-yl)-4-propyloctyl]propan-2-imine
CID 139403765
(1Z,3Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-10-azabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene
CID 143347977
N,2-dimethyl-N-[[4-[(3Z,7Z,10Z)-2,6,9-trimethyl-9-propan-2-yl-6-propyltrideca-3,7,10-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine
CID 155070672
N-[(Z)-2-[C-(3-ethyl-4,4-dimethylcyclohexen-1-yl)-N-methylcarbonimidoyl]but-2-enyl]-N,4,4-trimethylpentan-1-amine
CID 155129926
8-[(3E,6Z)-5-ethyl-2,5,7-trimethyloctadeca-3,6-dien-2-yl]-1-methyl-2,3,4,5,6,7-hexahydroazocin-1-ium
CID 156440095

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-3,4,5-trimethylhept-5-en-2-ylidene)-hexyl-methylazanium?
The IUPAC name of (3-ethyl-3,4,5-trimethylhept-5-en-2-ylidene)-hexyl-methylazanium (CID 123423893) is (3-ethyl-3,4,5-trimethylhept-5-en-2-ylidene)-hexyl-methylazanium.
What is the SMILES notation for (3-ethyl-3,4,5-trimethylhept-5-en-2-ylidene)-hexyl-methylazanium?
The canonical SMILES for (3-ethyl-3,4,5-trimethylhept-5-en-2-ylidene)-hexyl-methylazanium is CC=C(C)C(C)C(C)(CC)/C(C)=[N+](\C)CCCCCC.
What is the InChIKey of (3-ethyl-3,4,5-trimethylhept-5-en-2-ylidene)-hexyl-methylazanium?
The InChIKey is ZAGBZCXXNUMIMY-PCDBVBHLSA-N. The full InChI is InChI=1S/C19H38N/c1-9-12-13-14-15-20(8)18(6)19(7,11-3)17(5)16(4)10-2/h10,17H,9,11-15H2,1-8H3/q+1/b16-10?,20-18+.
What are the key properties of (3-ethyl-3,4,5-trimethylhept-5-en-2-ylidene)-hexyl-methylazanium?
(3-ethyl-3,4,5-trimethylhept-5-en-2-ylidene)-hexyl-methylazanium has a molecular weight of 280.52 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-3,4,5-trimethylhept-5-en-2-ylidene)-hexyl-methylazanium is sourced from PubChem (CID 123423893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).