[1-(2,3,4,5,6,9-hexahydroazecin-4-yl)-5-methylhex-5-en-2-ylidene]-methyl-[3-methyl-4-(methylamino)but-2-enyl]azanium

C23H40N3+ — CID 123849526

IUPAC[1-(2,3,4,5,6,9-hexahydroazecin-4-yl)-5-methylhex-5-en-2-ylidene]-methyl-[3-methyl-4-(methylamino)but-2-enyl]azanium
SMILESC=C(C)CC/C(CC1CCC=CC/C=N\CC1)=[N+](/C)CC=C(C)CNC
InChIInChI=1S/C23H40N3/c1-20(2)11-12-23(26(5)17-14-21(3)19-24-4)18-22-10-8-6-7-9-15-25-16-13-22/h6-7,14-15,22,24H,1,8-13,16-19H2,2-5H3/q+1/b7-6?,21-14?,25-15-,26-23+
InChIKeyHFUNQJWTVUGSQE-XVKNQSCZSA-N
MW358.59 g/mol
LogP4.80
Rot. Bonds9

About [1-(2,3,4,5,6,9-hexahydroazecin-4-yl)-5-methylhex-5-en-2-ylidene]-methyl-[3-methyl-4-(methylamino)but-2-enyl]azanium

[1-(2,3,4,5,6,9-hexahydroazecin-4-yl)-5-methylhex-5-en-2-ylidene]-methyl-[3-methyl-4-(methylamino)but-2-enyl]azanium (PubChem CID 123849526) has the molecular formula C23H40N3+ and a molecular weight of 358.59 g/mol. Its IUPAC name is [1-(2,3,4,5,6,9-hexahydroazecin-4-yl)-5-methylhex-5-en-2-ylidene]-methyl-[3-methyl-4-(methylamino)but-2-enyl]azanium.

Molecular Properties

Compound Name[1-(2,3,4,5,6,9-hexahydroazecin-4-yl)-5-methylhex-5-en-2-ylidene]-methyl-[3-methyl-4-(methylamino)but-2-enyl]azanium
PubChem CID123849526
Molecular FormulaC23H40N3+
Molecular Weight358.59 g/mol
Exact Mass358.32
IUPAC Name[1-(2,3,4,5,6,9-hexahydroazecin-4-yl)-5-methylhex-5-en-2-ylidene]-methyl-[3-methyl-4-(methylamino)but-2-enyl]azanium
SMILESC=C(C)CC/C(CC1CCC=CC/C=N\CC1)=[N+](/C)CC=C(C)CNC
InChIInChI=1S/C23H40N3/c1-20(2)11-12-23(26(5)17-14-21(3)19-24-4)18-22-10-8-6-7-9-15-25-16-13-22/h6-7,14-15,22,24H,1,8-13,16-19H2,2-5H3/q+1/b7-6?,21-14?,25-15-,26-23+
InChIKeyHFUNQJWTVUGSQE-XVKNQSCZSA-N
XLogP4.80
TPSA27.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1-(2,3,4,5,6,9-hexahydroazecin-4-yl)-5-methylhex-5-en-2-ylidene]-methyl-[3-methyl-4-(methylamino)but-2-enyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

5-but-3-en-2-yl-8-hepta-2,6-dienylimino-10-imino-N,N,6-trimethyldeca-3,4-dien-2-amine
CID 91069167
N-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine
CID 123270462
2-ethyl-N-(3-imino-4-methylpentyl)-7,12,16-trimethylheptadeca-11,15-dien-1-amine
CID 123367181
N-methyl-4-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]iminobutan-1-amine
CID 134255433
(E,7R,9S)-13-imino-N,2,9-trimethylpentadec-4-en-7-amine
CID 138632933
ethane;(Z,7Z)-4-methylidene-1-methylimino-3-[(Z)-pent-3-enyl]-N-propyl-7-propylideneundec-8-en-2-amine
CID 142044105
N'-[(7E,11E)-6-methanimidoyl-8-methyl-14-propan-2-ylicosa-7,11-dienyl]hexane-1,6-diamine
CID 146336881
(Z,7Z)-4-methylidene-1-methylimino-3-[(Z)-pent-3-enyl]-N-propyl-7-propylideneundec-8-en-2-amine
CID 142044106

Frequently Asked Questions

What is the IUPAC name of [1-(2,3,4,5,6,9-hexahydroazecin-4-yl)-5-methylhex-5-en-2-ylidene]-methyl-[3-methyl-4-(methylamino)but-2-enyl]azanium?
The IUPAC name of [1-(2,3,4,5,6,9-hexahydroazecin-4-yl)-5-methylhex-5-en-2-ylidene]-methyl-[3-methyl-4-(methylamino)but-2-enyl]azanium (CID 123849526) is [1-(2,3,4,5,6,9-hexahydroazecin-4-yl)-5-methylhex-5-en-2-ylidene]-methyl-[3-methyl-4-(methylamino)but-2-enyl]azanium.
What is the SMILES notation for [1-(2,3,4,5,6,9-hexahydroazecin-4-yl)-5-methylhex-5-en-2-ylidene]-methyl-[3-methyl-4-(methylamino)but-2-enyl]azanium?
The canonical SMILES for [1-(2,3,4,5,6,9-hexahydroazecin-4-yl)-5-methylhex-5-en-2-ylidene]-methyl-[3-methyl-4-(methylamino)but-2-enyl]azanium is C=C(C)CC/C(CC1CCC=CC/C=N\CC1)=[N+](/C)CC=C(C)CNC.
What is the InChIKey of [1-(2,3,4,5,6,9-hexahydroazecin-4-yl)-5-methylhex-5-en-2-ylidene]-methyl-[3-methyl-4-(methylamino)but-2-enyl]azanium?
The InChIKey is HFUNQJWTVUGSQE-XVKNQSCZSA-N. The full InChI is InChI=1S/C23H40N3/c1-20(2)11-12-23(26(5)17-14-21(3)19-24-4)18-22-10-8-6-7-9-15-25-16-13-22/h6-7,14-15,22,24H,1,8-13,16-19H2,2-5H3/q+1/b7-6?,21-14?,25-15-,26-23+.
What are the key properties of [1-(2,3,4,5,6,9-hexahydroazecin-4-yl)-5-methylhex-5-en-2-ylidene]-methyl-[3-methyl-4-(methylamino)but-2-enyl]azanium?
[1-(2,3,4,5,6,9-hexahydroazecin-4-yl)-5-methylhex-5-en-2-ylidene]-methyl-[3-methyl-4-(methylamino)but-2-enyl]azanium has a molecular weight of 358.59 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3,4,5,6,9-hexahydroazecin-4-yl)-5-methylhex-5-en-2-ylidene]-methyl-[3-methyl-4-(methylamino)but-2-enyl]azanium is sourced from PubChem (CID 123849526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).