[7-[4-[N-(2-chlorobuta-1,3-dienyl)-C-ethylcarbonimidoyl]piperidin-1-yl]-2-cyclohexyl-7-oxohept-1-en-3-ylidene]-[1-(4-fluoro-3-methylphenyl)ethylidene]azanium

C34H46ClFN3O+ — CID 123192190

IUPAC[7-[4-[N-(2-chlorobuta-1,3-dienyl)-C-ethylcarbonimidoyl]piperidin-1-yl]-2-cyclohexyl-7-oxohept-1-en-3-ylidene]-[1-(4-fluoro-3-methylphenyl)ethylidene]azanium
SMILESC=CC(Cl)=C/N=C(\CC)C1CCN(C(=O)CCCC(=[N+]=C(C)c2ccc(F)c(C)c2)C(=C)C2CCCCC2)CC1
InChIInChI=1S/C34H46ClFN3O/c1-6-30(35)23-37-32(7-2)28-18-20-39(21-19-28)34(40)15-11-14-33(25(4)27-12-9-8-10-13-27)38-26(5)29-16-17-31(36)24(3)22-29/h6,16-17,22-23,27-28H,1,4,7-15,18-21H2,2-3,5H3/q+1/b30-23?,37-32+
InChIKeyVYHLRMPZNOOOAK-NEKRLKECSA-N
MW567.21 g/mol
LogP8.11
Rot. Bonds11

About [7-[4-[N-(2-chlorobuta-1,3-dienyl)-C-ethylcarbonimidoyl]piperidin-1-yl]-2-cyclohexyl-7-oxohept-1-en-3-ylidene]-[1-(4-fluoro-3-methylphenyl)ethylidene]azanium

[7-[4-[N-(2-chlorobuta-1,3-dienyl)-C-ethylcarbonimidoyl]piperidin-1-yl]-2-cyclohexyl-7-oxohept-1-en-3-ylidene]-[1-(4-fluoro-3-methylphenyl)ethylidene]azanium (PubChem CID 123192190) has the molecular formula C34H46ClFN3O+ and a molecular weight of 567.21 g/mol. Its IUPAC name is [7-[4-[N-(2-chlorobuta-1,3-dienyl)-C-ethylcarbonimidoyl]piperidin-1-yl]-2-cyclohexyl-7-oxohept-1-en-3-ylidene]-[1-(4-fluoro-3-methylphenyl)ethylidene]azanium.

Molecular Properties

Compound Name[7-[4-[N-(2-chlorobuta-1,3-dienyl)-C-ethylcarbonimidoyl]piperidin-1-yl]-2-cyclohexyl-7-oxohept-1-en-3-ylidene]-[1-(4-fluoro-3-methylphenyl)ethylidene]azanium
PubChem CID123192190
Molecular FormulaC34H46ClFN3O+
Molecular Weight567.21 g/mol
Exact Mass566.33
IUPAC Name[7-[4-[N-(2-chlorobuta-1,3-dienyl)-C-ethylcarbonimidoyl]piperidin-1-yl]-2-cyclohexyl-7-oxohept-1-en-3-ylidene]-[1-(4-fluoro-3-methylphenyl)ethylidene]azanium
SMILESC=CC(Cl)=C/N=C(\CC)C1CCN(C(=O)CCCC(=[N+]=C(C)c2ccc(F)c(C)c2)C(=C)C2CCCCC2)CC1
InChIInChI=1S/C34H46ClFN3O/c1-6-30(35)23-37-32(7-2)28-18-20-39(21-19-28)34(40)15-11-14-33(25(4)27-12-9-8-10-13-27)38-26(5)29-16-17-31(36)24(3)22-29/h6,16-17,22-23,27-28H,1,4,7-15,18-21H2,2-3,5H3/q+1/b30-23?,37-32+
InChIKeyVYHLRMPZNOOOAK-NEKRLKECSA-N
XLogP8.11
TPSA46.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.21
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [7-[4-[N-(2-chlorobuta-1,3-dienyl)-C-ethylcarbonimidoyl]piperidin-1-yl]-2-cyclohexyl-7-oxohept-1-en-3-ylidene]-[1-(4-fluoro-3-methylphenyl)ethylidene]azanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-[4-[N-(2-chlorobuta-1,3-dienyl)-C-ethylcarbonimidoyl]piperidin-1-yl]-2-cyclohexyl-7-oxohept-1-en-3-ylidene]-[1-(4-fluoro-3-methylphenyl)ethylidene]azanium?
The IUPAC name of [7-[4-[N-(2-chlorobuta-1,3-dienyl)-C-ethylcarbonimidoyl]piperidin-1-yl]-2-cyclohexyl-7-oxohept-1-en-3-ylidene]-[1-(4-fluoro-3-methylphenyl)ethylidene]azanium (CID 123192190) is [7-[4-[N-(2-chlorobuta-1,3-dienyl)-C-ethylcarbonimidoyl]piperidin-1-yl]-2-cyclohexyl-7-oxohept-1-en-3-ylidene]-[1-(4-fluoro-3-methylphenyl)ethylidene]azanium.
What is the SMILES notation for [7-[4-[N-(2-chlorobuta-1,3-dienyl)-C-ethylcarbonimidoyl]piperidin-1-yl]-2-cyclohexyl-7-oxohept-1-en-3-ylidene]-[1-(4-fluoro-3-methylphenyl)ethylidene]azanium?
The canonical SMILES for [7-[4-[N-(2-chlorobuta-1,3-dienyl)-C-ethylcarbonimidoyl]piperidin-1-yl]-2-cyclohexyl-7-oxohept-1-en-3-ylidene]-[1-(4-fluoro-3-methylphenyl)ethylidene]azanium is C=CC(Cl)=C/N=C(\CC)C1CCN(C(=O)CCCC(=[N+]=C(C)c2ccc(F)c(C)c2)C(=C)C2CCCCC2)CC1.
What is the InChIKey of [7-[4-[N-(2-chlorobuta-1,3-dienyl)-C-ethylcarbonimidoyl]piperidin-1-yl]-2-cyclohexyl-7-oxohept-1-en-3-ylidene]-[1-(4-fluoro-3-methylphenyl)ethylidene]azanium?
The InChIKey is VYHLRMPZNOOOAK-NEKRLKECSA-N. The full InChI is InChI=1S/C34H46ClFN3O/c1-6-30(35)23-37-32(7-2)28-18-20-39(21-19-28)34(40)15-11-14-33(25(4)27-12-9-8-10-13-27)38-26(5)29-16-17-31(36)24(3)22-29/h6,16-17,22-23,27-28H,1,4,7-15,18-21H2,2-3,5H3/q+1/b30-23?,37-32+.
What are the key properties of [7-[4-[N-(2-chlorobuta-1,3-dienyl)-C-ethylcarbonimidoyl]piperidin-1-yl]-2-cyclohexyl-7-oxohept-1-en-3-ylidene]-[1-(4-fluoro-3-methylphenyl)ethylidene]azanium?
[7-[4-[N-(2-chlorobuta-1,3-dienyl)-C-ethylcarbonimidoyl]piperidin-1-yl]-2-cyclohexyl-7-oxohept-1-en-3-ylidene]-[1-(4-fluoro-3-methylphenyl)ethylidene]azanium has a molecular weight of 567.21 g/mol, XLogP of 8.11, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[N-(2-chlorobuta-1,3-dienyl)-C-ethylcarbonimidoyl]piperidin-1-yl]-2-cyclohexyl-7-oxohept-1-en-3-ylidene]-[1-(4-fluoro-3-methylphenyl)ethylidene]azanium is sourced from PubChem (CID 123192190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).