1-(2,5-dihydro-1H-azepin-3-yl)ethenyl-[9-[1-[fluoro(methyl)amino]ethenylamino]-3,4-dimethyl-7-methylidenenon-3-en-2-ylidene]-methylazanium

C24H38FN4+ — CID 123601192

IUPAC1-(2,5-dihydro-1H-azepin-3-yl)ethenyl-[9-[1-[fluoro(methyl)amino]ethenylamino]-3,4-dimethyl-7-methylidenenon-3-en-2-ylidene]-methylazanium
SMILESC=C(CCNC(=C)N(C)F)CCC(C)=C(C)/C(C)=[N+](\C)C(=C)C1=CCC=CNC1
InChIInChI=1S/C24H38FN4/c1-18(14-16-27-23(6)29(8)25)12-13-19(2)20(3)21(4)28(7)22(5)24-11-9-10-15-26-17-24/h10-11,15,26-27H,1,5-6,9,12-14,16-17H2,2-4,7-8H3/q+1/b20-19?,28-21+
InChIKeyCTPUMPLWVAKLAN-WSRHQWAOSA-N
MW401.59 g/mol
LogP4.98
Rot. Bonds11

About 1-(2,5-dihydro-1H-azepin-3-yl)ethenyl-[9-[1-[fluoro(methyl)amino]ethenylamino]-3,4-dimethyl-7-methylidenenon-3-en-2-ylidene]-methylazanium

1-(2,5-dihydro-1H-azepin-3-yl)ethenyl-[9-[1-[fluoro(methyl)amino]ethenylamino]-3,4-dimethyl-7-methylidenenon-3-en-2-ylidene]-methylazanium (PubChem CID 123601192) has the molecular formula C24H38FN4+ and a molecular weight of 401.59 g/mol. Its IUPAC name is 1-(2,5-dihydro-1H-azepin-3-yl)ethenyl-[9-[1-[fluoro(methyl)amino]ethenylamino]-3,4-dimethyl-7-methylidenenon-3-en-2-ylidene]-methylazanium.

Molecular Properties

Compound Name1-(2,5-dihydro-1H-azepin-3-yl)ethenyl-[9-[1-[fluoro(methyl)amino]ethenylamino]-3,4-dimethyl-7-methylidenenon-3-en-2-ylidene]-methylazanium
PubChem CID123601192
Molecular FormulaC24H38FN4+
Molecular Weight401.59 g/mol
Exact Mass401.31
IUPAC Name1-(2,5-dihydro-1H-azepin-3-yl)ethenyl-[9-[1-[fluoro(methyl)amino]ethenylamino]-3,4-dimethyl-7-methylidenenon-3-en-2-ylidene]-methylazanium
SMILESC=C(CCNC(=C)N(C)F)CCC(C)=C(C)/C(C)=[N+](\C)C(=C)C1=CCC=CNC1
InChIInChI=1S/C24H38FN4/c1-18(14-16-27-23(6)29(8)25)12-13-19(2)20(3)21(4)28(7)22(5)24-11-9-10-15-26-17-24/h10-11,15,26-27H,1,5-6,9,12-14,16-17H2,2-4,7-8H3/q+1/b20-19?,28-21+
InChIKeyCTPUMPLWVAKLAN-WSRHQWAOSA-N
XLogP4.98
TPSA30.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,5-dihydro-1H-azepin-3-yl)ethenyl-[9-[1-[fluoro(methyl)amino]ethenylamino]-3,4-dimethyl-7-methylidenenon-3-en-2-ylidene]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(azepan-1-yl)-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7-methyl-6-propyl-1H-1,4-diazepine
CID 132150758
1,5-dimethyl-N-[(3Z,5E,7E)-7-[(E)-1-(4-methylcyclopenta-1,3-dien-1-yl)ethylidenehydrazinylidene]octa-1,3,5-trien-4-yl]-3,4-dihydro-2H-pyridin-2-amine
CID 167281226
(5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine
CID 143056549
(3Z,5Z)-4-[2-[6-[(1Z)-buta-1,3-dienyl]-5-methyl-2,4-dihydro-1H-pyrimidin-3-yl]ethyl]-2-methyl-1,2,7,8,9,10-hexahydro-1,3-diazecine
CID 144190318

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydro-1H-azepin-3-yl)ethenyl-[9-[1-[fluoro(methyl)amino]ethenylamino]-3,4-dimethyl-7-methylidenenon-3-en-2-ylidene]-methylazanium?
The IUPAC name of 1-(2,5-dihydro-1H-azepin-3-yl)ethenyl-[9-[1-[fluoro(methyl)amino]ethenylamino]-3,4-dimethyl-7-methylidenenon-3-en-2-ylidene]-methylazanium (CID 123601192) is 1-(2,5-dihydro-1H-azepin-3-yl)ethenyl-[9-[1-[fluoro(methyl)amino]ethenylamino]-3,4-dimethyl-7-methylidenenon-3-en-2-ylidene]-methylazanium.
What is the SMILES notation for 1-(2,5-dihydro-1H-azepin-3-yl)ethenyl-[9-[1-[fluoro(methyl)amino]ethenylamino]-3,4-dimethyl-7-methylidenenon-3-en-2-ylidene]-methylazanium?
The canonical SMILES for 1-(2,5-dihydro-1H-azepin-3-yl)ethenyl-[9-[1-[fluoro(methyl)amino]ethenylamino]-3,4-dimethyl-7-methylidenenon-3-en-2-ylidene]-methylazanium is C=C(CCNC(=C)N(C)F)CCC(C)=C(C)/C(C)=[N+](\C)C(=C)C1=CCC=CNC1.
What is the InChIKey of 1-(2,5-dihydro-1H-azepin-3-yl)ethenyl-[9-[1-[fluoro(methyl)amino]ethenylamino]-3,4-dimethyl-7-methylidenenon-3-en-2-ylidene]-methylazanium?
The InChIKey is CTPUMPLWVAKLAN-WSRHQWAOSA-N. The full InChI is InChI=1S/C24H38FN4/c1-18(14-16-27-23(6)29(8)25)12-13-19(2)20(3)21(4)28(7)22(5)24-11-9-10-15-26-17-24/h10-11,15,26-27H,1,5-6,9,12-14,16-17H2,2-4,7-8H3/q+1/b20-19?,28-21+.
What are the key properties of 1-(2,5-dihydro-1H-azepin-3-yl)ethenyl-[9-[1-[fluoro(methyl)amino]ethenylamino]-3,4-dimethyl-7-methylidenenon-3-en-2-ylidene]-methylazanium?
1-(2,5-dihydro-1H-azepin-3-yl)ethenyl-[9-[1-[fluoro(methyl)amino]ethenylamino]-3,4-dimethyl-7-methylidenenon-3-en-2-ylidene]-methylazanium has a molecular weight of 401.59 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydro-1H-azepin-3-yl)ethenyl-[9-[1-[fluoro(methyl)amino]ethenylamino]-3,4-dimethyl-7-methylidenenon-3-en-2-ylidene]-methylazanium is sourced from PubChem (CID 123601192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).