Ammonium, (m-hydroxyphenyl)trimethyl-, methylsulfate, phenylcarbamate

C17H22N2O6S — CID 47020

IUPACmethyl sulfate;trimethyl-[3-(phenylcarbamoyloxy)phenyl]azanium
SMILESC[N+](C)(C)C1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2.COS(=O)(=O)[O-]
InChIInChI=1S/C16H18N2O2.CH4O4S/c1-18(2,3)14-10-7-11-15(12-14)20-16(19)17-13-8-5-4-6-9-13;1-5-6(2,3)4/h4-12H,1-3H3;1H3,(H,2,3,4)
InChIKeyCQGHRZNZXOPOFO-UHFFFAOYSA-N
MW382.40 g/mol
LogP—
Rot. Bonds4

About Ammonium, (m-hydroxyphenyl)trimethyl-, methylsulfate, phenylcarbamate

Ammonium, (m-hydroxyphenyl)trimethyl-, methylsulfate, phenylcarbamate (PubChem CID 47020) has the molecular formula C17H22N2O6S and a molecular weight of 382.40 g/mol. Its IUPAC name is methyl sulfate;trimethyl-[3-(phenylcarbamoyloxy)phenyl]azanium.

Molecular Properties

Compound NameAmmonium, (m-hydroxyphenyl)trimethyl-, methylsulfate, phenylcarbamate
PubChem CID47020
Molecular FormulaC17H22N2O6S
Molecular Weight382.40 g/mol
Exact Mass382.12
IUPAC Namemethyl sulfate;trimethyl-[3-(phenylcarbamoyloxy)phenyl]azanium
SMILESC[N+](C)(C)C1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2.COS(=O)(=O)[O-]
InChIInChI=1S/C16H18N2O2.CH4O4S/c1-18(2,3)14-10-7-11-15(12-14)20-16(19)17-13-8-5-4-6-9-13;1-5-6(2,3)4/h4-12H,1-3H3;1H3,(H,2,3,4)
InChIKeyCQGHRZNZXOPOFO-UHFFFAOYSA-N
XLogP—
TPSA113.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity410

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

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CID 5824
Karbutilate
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Demecarium Bromide
CID 5965
Benzenaminium, 3,3'-(1,10-decanediylbis((methylimino)carbonyloxy))bis(N,N,N-trimethyl-
CID 5966
Ucm 793
CID 24750192
Methyl N-(m-((butylcarbamoyl)oxy)phenyl)carbamate
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(3-Aminophenyl) N-(3-methylphenyl)carbamate
CID 139597871
N-{2-[(3-Methoxyphenyl)-phenylamino]ethyl}acetamide
CID 16656789

Frequently Asked Questions

What is the IUPAC name of Ammonium, (m-hydroxyphenyl)trimethyl-, methylsulfate, phenylcarbamate?
The IUPAC name of Ammonium, (m-hydroxyphenyl)trimethyl-, methylsulfate, phenylcarbamate (CID 47020) is methyl sulfate;trimethyl-[3-(phenylcarbamoyloxy)phenyl]azanium.
What is the SMILES notation for Ammonium, (m-hydroxyphenyl)trimethyl-, methylsulfate, phenylcarbamate?
The canonical SMILES for Ammonium, (m-hydroxyphenyl)trimethyl-, methylsulfate, phenylcarbamate is C[N+](C)(C)C1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2.COS(=O)(=O)[O-].
What is the InChIKey of Ammonium, (m-hydroxyphenyl)trimethyl-, methylsulfate, phenylcarbamate?
The InChIKey is CQGHRZNZXOPOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2.CH4O4S/c1-18(2,3)14-10-7-11-15(12-14)20-16(19)17-13-8-5-4-6-9-13;1-5-6(2,3)4/h4-12H,1-3H3;1H3,(H,2,3,4).
What are the key properties of Ammonium, (m-hydroxyphenyl)trimethyl-, methylsulfate, phenylcarbamate?
Ammonium, (m-hydroxyphenyl)trimethyl-, methylsulfate, phenylcarbamate has a molecular weight of 382.40 g/mol, XLogP of not available, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ammonium, (m-hydroxyphenyl)trimethyl-, methylsulfate, phenylcarbamate is sourced from PubChem (CID 47020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).