3-ethyl-N,N,3,6-tetramethyl-6-(1-methyl-2,3,4,5,6,7,8,9-octahydroazecin-1-ium-10-yl)hepta-1,4-dien-1-amine

C23H43N2+ — CID 123607960

IUPAC3-ethyl-N,N,3,6-tetramethyl-6-(1-methyl-2,3,4,5,6,7,8,9-octahydroazecin-1-ium-10-yl)hepta-1,4-dien-1-amine
SMILESCCC(C)(C=CN(C)C)C=CC(C)(C)/C1=[N+](/C)CCCCCCCC1
InChIInChI=1S/C23H43N2/c1-8-23(4,18-20-24(5)6)17-16-22(2,3)21-15-13-11-9-10-12-14-19-25(21)7/h16-18,20H,8-15,19H2,1-7H3/q+1/b17-16?,20-18?,25-21-
InChIKeyLKAVMHABGKKPEJ-QIGBUAHASA-N
MW347.61 g/mol
LogP5.89
Rot. Bonds6

About 3-ethyl-N,N,3,6-tetramethyl-6-(1-methyl-2,3,4,5,6,7,8,9-octahydroazecin-1-ium-10-yl)hepta-1,4-dien-1-amine

3-ethyl-N,N,3,6-tetramethyl-6-(1-methyl-2,3,4,5,6,7,8,9-octahydroazecin-1-ium-10-yl)hepta-1,4-dien-1-amine (PubChem CID 123607960) has the molecular formula C23H43N2+ and a molecular weight of 347.61 g/mol. Its IUPAC name is 3-ethyl-N,N,3,6-tetramethyl-6-(1-methyl-2,3,4,5,6,7,8,9-octahydroazecin-1-ium-10-yl)hepta-1,4-dien-1-amine.

Molecular Properties

Compound Name3-ethyl-N,N,3,6-tetramethyl-6-(1-methyl-2,3,4,5,6,7,8,9-octahydroazecin-1-ium-10-yl)hepta-1,4-dien-1-amine
PubChem CID123607960
Molecular FormulaC23H43N2+
Molecular Weight347.61 g/mol
Exact Mass347.34
IUPAC Name3-ethyl-N,N,3,6-tetramethyl-6-(1-methyl-2,3,4,5,6,7,8,9-octahydroazecin-1-ium-10-yl)hepta-1,4-dien-1-amine
SMILESCCC(C)(C=CN(C)C)C=CC(C)(C)/C1=[N+](/C)CCCCCCCC1
InChIInChI=1S/C23H43N2/c1-8-23(4,18-20-24(5)6)17-16-22(2,3)21-15-13-11-9-10-12-14-19-25(21)7/h16-18,20H,8-15,19H2,1-7H3/q+1/b17-16?,20-18?,25-21-
InChIKeyLKAVMHABGKKPEJ-QIGBUAHASA-N
XLogP5.89
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.61
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethyl-N,N,3,6-tetramethyl-6-(1-methyl-2,3,4,5,6,7,8,9-octahydroazecin-1-ium-10-yl)hepta-1,4-dien-1-amine with MolForge

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Related Compounds

(4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine;ethane
CID 144654834
(E,1E)-N,2,2,5,5-pentamethyl-1-(1-methylazonan-2-ylidene)tetradec-3-en-6-imine
CID 154955508
(1E,4E)-N,N,3,3,6-pentamethyl-6-(1-methyl-3,4,5,6,7,8-hexahydro-2H-azonin-1-ium-9-yl)hepta-1,4-dien-1-amine
CID 154955614
(1E,4E)-3-ethyl-N,N,3,6-tetramethyl-6-(1-methyl-2,3,4,5,6,7-hexahydroazocin-1-ium-8-yl)hepta-1,4-dien-1-amine
CID 156438012
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
(4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine
CID 144654835

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N,N,3,6-tetramethyl-6-(1-methyl-2,3,4,5,6,7,8,9-octahydroazecin-1-ium-10-yl)hepta-1,4-dien-1-amine?
The IUPAC name of 3-ethyl-N,N,3,6-tetramethyl-6-(1-methyl-2,3,4,5,6,7,8,9-octahydroazecin-1-ium-10-yl)hepta-1,4-dien-1-amine (CID 123607960) is 3-ethyl-N,N,3,6-tetramethyl-6-(1-methyl-2,3,4,5,6,7,8,9-octahydroazecin-1-ium-10-yl)hepta-1,4-dien-1-amine.
What is the SMILES notation for 3-ethyl-N,N,3,6-tetramethyl-6-(1-methyl-2,3,4,5,6,7,8,9-octahydroazecin-1-ium-10-yl)hepta-1,4-dien-1-amine?
The canonical SMILES for 3-ethyl-N,N,3,6-tetramethyl-6-(1-methyl-2,3,4,5,6,7,8,9-octahydroazecin-1-ium-10-yl)hepta-1,4-dien-1-amine is CCC(C)(C=CN(C)C)C=CC(C)(C)/C1=[N+](/C)CCCCCCCC1.
What is the InChIKey of 3-ethyl-N,N,3,6-tetramethyl-6-(1-methyl-2,3,4,5,6,7,8,9-octahydroazecin-1-ium-10-yl)hepta-1,4-dien-1-amine?
The InChIKey is LKAVMHABGKKPEJ-QIGBUAHASA-N. The full InChI is InChI=1S/C23H43N2/c1-8-23(4,18-20-24(5)6)17-16-22(2,3)21-15-13-11-9-10-12-14-19-25(21)7/h16-18,20H,8-15,19H2,1-7H3/q+1/b17-16?,20-18?,25-21-.
What are the key properties of 3-ethyl-N,N,3,6-tetramethyl-6-(1-methyl-2,3,4,5,6,7,8,9-octahydroazecin-1-ium-10-yl)hepta-1,4-dien-1-amine?
3-ethyl-N,N,3,6-tetramethyl-6-(1-methyl-2,3,4,5,6,7,8,9-octahydroazecin-1-ium-10-yl)hepta-1,4-dien-1-amine has a molecular weight of 347.61 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N,N,3,6-tetramethyl-6-(1-methyl-2,3,4,5,6,7,8,9-octahydroazecin-1-ium-10-yl)hepta-1,4-dien-1-amine is sourced from PubChem (CID 123607960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).