methyl-[6-(N-methylanilino)-9-[3-[4-(N'-pentylcarbamimidoyl)piperidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-phenylazanium

C44H48N5O3S+ — CID 163940401

IUPACmethyl-[6-(N-methylanilino)-9-[3-[4-(N'-pentylcarbamimidoyl)piperidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-phenylazanium
SMILESCCCCC/N=C(\N)C1CCN(S(=O)(=O)c2cccc(-c3c4cc/c(=[N+](\C)c5ccccc5)cc-4oc4cc(N(C)c5ccccc5)ccc34)c2)CC1
InChIInChI=1S/C44H48N5O3S/c1-4-5-12-26-46-44(45)32-24-27-49(28-25-32)53(50,51)38-19-13-14-33(29-38)43-39-22-20-36(47(2)34-15-8-6-9-16-34)30-41(39)52-42-31-37(21-23-40(42)43)48(3)35-17-10-7-11-18-35/h6-11,13-23,29-32H,4-5,12,24-28H2,1-3H3,(H2,45,46)/q+1
InChIKeyRQMPBJBZSLGSSE-UHFFFAOYSA-N
MW726.97 g/mol
LogP8.65
Rot. Bonds11

About methyl-[6-(N-methylanilino)-9-[3-[4-(N'-pentylcarbamimidoyl)piperidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-phenylazanium

methyl-[6-(N-methylanilino)-9-[3-[4-(N'-pentylcarbamimidoyl)piperidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-phenylazanium (PubChem CID 163940401) has the molecular formula C44H48N5O3S+ and a molecular weight of 726.97 g/mol. Its IUPAC name is methyl-[6-(N-methylanilino)-9-[3-[4-(N'-pentylcarbamimidoyl)piperidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-phenylazanium.

Molecular Properties

Compound Namemethyl-[6-(N-methylanilino)-9-[3-[4-(N'-pentylcarbamimidoyl)piperidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-phenylazanium
PubChem CID163940401
Molecular FormulaC44H48N5O3S+
Molecular Weight726.97 g/mol
Exact Mass726.35
IUPAC Namemethyl-[6-(N-methylanilino)-9-[3-[4-(N'-pentylcarbamimidoyl)piperidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-phenylazanium
SMILESCCCCC/N=C(\N)C1CCN(S(=O)(=O)c2cccc(-c3c4cc/c(=[N+](\C)c5ccccc5)cc-4oc4cc(N(C)c5ccccc5)ccc34)c2)CC1
InChIInChI=1S/C44H48N5O3S/c1-4-5-12-26-46-44(45)32-24-27-49(28-25-32)53(50,51)38-19-13-14-33(29-38)43-39-22-20-36(47(2)34-15-8-6-9-16-34)30-41(39)52-42-31-37(21-23-40(42)43)48(3)35-17-10-7-11-18-35/h6-11,13-23,29-32H,4-5,12,24-28H2,1-3H3,(H2,45,46)/q+1
InChIKeyRQMPBJBZSLGSSE-UHFFFAOYSA-N
XLogP8.65
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.97
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-aminopurin-9-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium
CID 58989143
[6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium
CID 11505665
[9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-amino-7H-purin-8-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-[4-(trioxidanylsulfanyl)phenyl]azanium
CID 58989174
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzenesulfonate
CID 58729531
[[[(2R,5R)-3-hydroxy-5-[6-[2-[1-[[2-[3-(N-methylanilino)-6-[methyl(phenyl)azaniumylidene]xanthen-9-yl]phenyl]methyl]piperidin-4-yl]-2-oxoethyl]-2-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 159571001
[9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58729549
[9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium
CID 118638227
[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 129024153
2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 140926838
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 22946669
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213

Frequently Asked Questions

What is the IUPAC name of methyl-[6-(N-methylanilino)-9-[3-[4-(N'-pentylcarbamimidoyl)piperidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-phenylazanium?
The IUPAC name of methyl-[6-(N-methylanilino)-9-[3-[4-(N'-pentylcarbamimidoyl)piperidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-phenylazanium (CID 163940401) is methyl-[6-(N-methylanilino)-9-[3-[4-(N'-pentylcarbamimidoyl)piperidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-phenylazanium.
What is the SMILES notation for methyl-[6-(N-methylanilino)-9-[3-[4-(N'-pentylcarbamimidoyl)piperidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-phenylazanium?
The canonical SMILES for methyl-[6-(N-methylanilino)-9-[3-[4-(N'-pentylcarbamimidoyl)piperidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-phenylazanium is CCCCC/N=C(\N)C1CCN(S(=O)(=O)c2cccc(-c3c4cc/c(=[N+](\C)c5ccccc5)cc-4oc4cc(N(C)c5ccccc5)ccc34)c2)CC1.
What is the InChIKey of methyl-[6-(N-methylanilino)-9-[3-[4-(N'-pentylcarbamimidoyl)piperidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-phenylazanium?
The InChIKey is RQMPBJBZSLGSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N5O3S/c1-4-5-12-26-46-44(45)32-24-27-49(28-25-32)53(50,51)38-19-13-14-33(29-38)43-39-22-20-36(47(2)34-15-8-6-9-16-34)30-41(39)52-42-31-37(21-23-40(42)43)48(3)35-17-10-7-11-18-35/h6-11,13-23,29-32H,4-5,12,24-28H2,1-3H3,(H2,45,46)/q+1.
What are the key properties of methyl-[6-(N-methylanilino)-9-[3-[4-(N'-pentylcarbamimidoyl)piperidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-phenylazanium?
methyl-[6-(N-methylanilino)-9-[3-[4-(N'-pentylcarbamimidoyl)piperidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-phenylazanium has a molecular weight of 726.97 g/mol, XLogP of 8.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[6-(N-methylanilino)-9-[3-[4-(N'-pentylcarbamimidoyl)piperidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-phenylazanium is sourced from PubChem (CID 163940401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).