4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate

C35H46N4O4S+2 — CID 58352476

IUPAC4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate
SMILESCc1ccc2c(-c3cc(C(=S)NCC[N+](C)(C)CC[N+](C)(C)CC[N+](C)(C)C)ccc3C(=O)[O-])c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C35H45N4O4S/c1-24-9-12-28-31(21-24)43-32-23-26(40)11-14-29(32)33(28)30-22-25(10-13-27(30)35(41)42)34(44)36-15-16-38(5,6)19-20-39(7,8)18-17-37(2,3)4/h9-14,21-23H,15-20H2,1-8H3/q+1/p+1
InChIKeyAPECPTCMTYIMFY-UHFFFAOYSA-O
MW618.84 g/mol
LogP3.36
Rot. Bonds12

About 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate

4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate (PubChem CID 58352476) has the molecular formula C35H46N4O4S+2 and a molecular weight of 618.84 g/mol. Its IUPAC name is 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Name4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate
PubChem CID58352476
Molecular FormulaC35H46N4O4S+2
Molecular Weight618.84 g/mol
Exact Mass618.32
IUPAC Name4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate
SMILESCc1ccc2c(-c3cc(C(=S)NCC[N+](C)(C)CC[N+](C)(C)CC[N+](C)(C)C)ccc3C(=O)[O-])c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C35H45N4O4S/c1-24-9-12-28-31(21-24)43-32-23-26(40)11-14-29(32)33(28)30-22-25(10-13-27(30)35(41)42)34(44)36-15-16-38(5,6)19-20-39(7,8)18-17-37(2,3)4/h9-14,21-23H,15-20H2,1-8H3/q+1/p+1
InChIKeyAPECPTCMTYIMFY-UHFFFAOYSA-O
XLogP3.36
TPSA82.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.84
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 59113869
9-(2,5-dimethylphenyl)-6-methylxanthen-3-one
CID 159816999
azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 161121265
9-[2-hydroxy-4-(3-sulfanylidenebutyl)phenyl]-6-methylxanthen-3-one
CID 142246522
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259
4-aminocyclohexa-2,5-dien-1-one;2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoate;2-(3-methyl-6-oxoxanthen-9-yl)benzoate
CID 159237232
disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 134067319
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
CID 43833461
[9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride
CID 135955112
4-O-amino 1-O-methyl 2-(3-nitroso-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylate
CID 89490490
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate (CID 58352476) is 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate is Cc1ccc2c(-c3cc(C(=S)NCC[N+](C)(C)CC[N+](C)(C)CC[N+](C)(C)C)ccc3C(=O)[O-])c3ccc(=O)cc-3oc2c1.
What is the InChIKey of 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate?
The InChIKey is APECPTCMTYIMFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H45N4O4S/c1-24-9-12-28-31(21-24)43-32-23-26(40)11-14-29(32)33(28)30-22-25(10-13-27(30)35(41)42)34(44)36-15-16-38(5,6)19-20-39(7,8)18-17-37(2,3)4/h9-14,21-23H,15-20H2,1-8H3/q+1/p+1.
What are the key properties of 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate?
4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate has a molecular weight of 618.84 g/mol, XLogP of 3.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 58352476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).