cyclohexylmethyl-[6-[cyclohexylmethyl(hexyl)amino]-9-[2-(2-methylpropoxycarbonyl)phenyl]xanthen-3-ylidene]-hexylazanium

C50H71N2O3+ — CID 59987910

IUPACcyclohexylmethyl-[6-[cyclohexylmethyl(hexyl)amino]-9-[2-(2-methylpropoxycarbonyl)phenyl]xanthen-3-ylidene]-hexylazanium
SMILESCCCCCCN(CC1CCCCC1)c1ccc2c(-c3ccccc3C(=O)OCC(C)C)c3cc/c(=[N+](/CCCCCC)CC4CCCCC4)cc-3oc2c1
InChIInChI=1S/C50H71N2O3/c1-5-7-9-19-31-51(35-39-21-13-11-14-22-39)41-27-29-45-47(33-41)55-48-34-42(52(32-20-10-8-6-2)36-40-23-15-12-16-24-40)28-30-46(48)49(45)43-25-17-18-26-44(43)50(53)54-37-38(3)4/h17-18,25-30,33-34,38-40H,5-16,19-24,31-32,35-37H2,1-4H3/q+1
InChIKeyREXZLVFXQBAJRI-UHFFFAOYSA-N
MW748.13 g/mol
LogP12.92
Rot. Bonds19

About cyclohexylmethyl-[6-[cyclohexylmethyl(hexyl)amino]-9-[2-(2-methylpropoxycarbonyl)phenyl]xanthen-3-ylidene]-hexylazanium

cyclohexylmethyl-[6-[cyclohexylmethyl(hexyl)amino]-9-[2-(2-methylpropoxycarbonyl)phenyl]xanthen-3-ylidene]-hexylazanium (PubChem CID 59987910) has the molecular formula C50H71N2O3+ and a molecular weight of 748.13 g/mol. Its IUPAC name is cyclohexylmethyl-[6-[cyclohexylmethyl(hexyl)amino]-9-[2-(2-methylpropoxycarbonyl)phenyl]xanthen-3-ylidene]-hexylazanium.

Molecular Properties

Compound Namecyclohexylmethyl-[6-[cyclohexylmethyl(hexyl)amino]-9-[2-(2-methylpropoxycarbonyl)phenyl]xanthen-3-ylidene]-hexylazanium
PubChem CID59987910
Molecular FormulaC50H71N2O3+
Molecular Weight748.13 g/mol
Exact Mass747.55
IUPAC Namecyclohexylmethyl-[6-[cyclohexylmethyl(hexyl)amino]-9-[2-(2-methylpropoxycarbonyl)phenyl]xanthen-3-ylidene]-hexylazanium
SMILESCCCCCCN(CC1CCCCC1)c1ccc2c(-c3ccccc3C(=O)OCC(C)C)c3cc/c(=[N+](/CCCCCC)CC4CCCCC4)cc-3oc2c1
InChIInChI=1S/C50H71N2O3/c1-5-7-9-19-31-51(35-39-21-13-11-14-22-39)41-27-29-45-47(33-41)55-48-34-42(52(32-20-10-8-6-2)36-40-23-15-12-16-24-40)28-30-46(48)49(45)43-25-17-18-26-44(43)50(53)54-37-38(3)4/h17-18,25-30,33-34,38-40H,5-16,19-24,31-32,35-37H2,1-4H3/q+1
InChIKeyREXZLVFXQBAJRI-UHFFFAOYSA-N
XLogP12.92
TPSA45.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.13
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze cyclohexylmethyl-[6-[cyclohexylmethyl(hexyl)amino]-9-[2-(2-methylpropoxycarbonyl)phenyl]xanthen-3-ylidene]-hexylazanium 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-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate
CID 20760987
[9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium
CID 118638227
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[6-(diethylamino)-9-[2-[3-(2-methylbutanoylamino)propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118638187
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995
[6-(diethylamino)-9-[2-[5-(2-methylprop-2-enoyloxy)pentoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288262
[6-(diethylamino)-9-[2-(2-ethoxy-2-oxoethoxy)carbonylphenyl]xanthen-3-ylidene]-diethylazanium bromide
CID 159455815
[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71450288
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 129024153
[6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 122498144
[6-(diethylamino)-9-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71476811

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl-[6-[cyclohexylmethyl(hexyl)amino]-9-[2-(2-methylpropoxycarbonyl)phenyl]xanthen-3-ylidene]-hexylazanium?
The IUPAC name of cyclohexylmethyl-[6-[cyclohexylmethyl(hexyl)amino]-9-[2-(2-methylpropoxycarbonyl)phenyl]xanthen-3-ylidene]-hexylazanium (CID 59987910) is cyclohexylmethyl-[6-[cyclohexylmethyl(hexyl)amino]-9-[2-(2-methylpropoxycarbonyl)phenyl]xanthen-3-ylidene]-hexylazanium.
What is the SMILES notation for cyclohexylmethyl-[6-[cyclohexylmethyl(hexyl)amino]-9-[2-(2-methylpropoxycarbonyl)phenyl]xanthen-3-ylidene]-hexylazanium?
The canonical SMILES for cyclohexylmethyl-[6-[cyclohexylmethyl(hexyl)amino]-9-[2-(2-methylpropoxycarbonyl)phenyl]xanthen-3-ylidene]-hexylazanium is CCCCCCN(CC1CCCCC1)c1ccc2c(-c3ccccc3C(=O)OCC(C)C)c3cc/c(=[N+](/CCCCCC)CC4CCCCC4)cc-3oc2c1.
What is the InChIKey of cyclohexylmethyl-[6-[cyclohexylmethyl(hexyl)amino]-9-[2-(2-methylpropoxycarbonyl)phenyl]xanthen-3-ylidene]-hexylazanium?
The InChIKey is REXZLVFXQBAJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H71N2O3/c1-5-7-9-19-31-51(35-39-21-13-11-14-22-39)41-27-29-45-47(33-41)55-48-34-42(52(32-20-10-8-6-2)36-40-23-15-12-16-24-40)28-30-46(48)49(45)43-25-17-18-26-44(43)50(53)54-37-38(3)4/h17-18,25-30,33-34,38-40H,5-16,19-24,31-32,35-37H2,1-4H3/q+1.
What are the key properties of cyclohexylmethyl-[6-[cyclohexylmethyl(hexyl)amino]-9-[2-(2-methylpropoxycarbonyl)phenyl]xanthen-3-ylidene]-hexylazanium?
cyclohexylmethyl-[6-[cyclohexylmethyl(hexyl)amino]-9-[2-(2-methylpropoxycarbonyl)phenyl]xanthen-3-ylidene]-hexylazanium has a molecular weight of 748.13 g/mol, XLogP of 12.92, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl-[6-[cyclohexylmethyl(hexyl)amino]-9-[2-(2-methylpropoxycarbonyl)phenyl]xanthen-3-ylidene]-hexylazanium is sourced from PubChem (CID 59987910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).