ethyl N-(5,6-dimethylphenanthridin-5-ium-8-yl)carbamate;methyl hydrogen sulfate

C19H23N2O6S+ — CID 24841175

IUPACethyl N-(5,6-dimethylphenanthridin-5-ium-8-yl)carbamate;methyl hydrogen sulfate
SMILESCCOC(=O)Nc1ccc2c(c1)c(C)[n+](C)c1ccccc21.COS(=O)(=O)O
InChIInChI=1S/C18H18N2O2.CH4O4S/c1-4-22-18(21)19-13-9-10-14-15-7-5-6-8-17(15)20(3)12(2)16(14)11-13;1-5-6(2,3)4/h5-11H,4H2,1-3H3;1H3,(H,2,3,4)/p+1
InChIKeyIRNBVKGLDAPFGF-UHFFFAOYSA-O
MW407.47 g/mol
LogP3.13
Rot. Bonds3

About ethyl N-(5,6-dimethylphenanthridin-5-ium-8-yl)carbamate;methyl hydrogen sulfate

ethyl N-(5,6-dimethylphenanthridin-5-ium-8-yl)carbamate;methyl hydrogen sulfate (PubChem CID 24841175) has the molecular formula C19H23N2O6S+ and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl N-(5,6-dimethylphenanthridin-5-ium-8-yl)carbamate;methyl hydrogen sulfate.

Molecular Properties

Compound Nameethyl N-(5,6-dimethylphenanthridin-5-ium-8-yl)carbamate;methyl hydrogen sulfate
PubChem CID24841175
Molecular FormulaC19H23N2O6S+
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC Nameethyl N-(5,6-dimethylphenanthridin-5-ium-8-yl)carbamate;methyl hydrogen sulfate
SMILESCCOC(=O)Nc1ccc2c(c1)c(C)[n+](C)c1ccccc21.COS(=O)(=O)O
InChIInChI=1S/C18H18N2O2.CH4O4S/c1-4-22-18(21)19-13-9-10-14-15-7-5-6-8-17(15)20(3)12(2)16(14)11-13;1-5-6(2,3)4/h5-11H,4H2,1-3H3;1H3,(H,2,3,4)/p+1
InChIKeyIRNBVKGLDAPFGF-UHFFFAOYSA-O
XLogP3.13
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[6-[(4-aminophenyl)methyl]-5-methylphenanthridin-5-ium-8-yl]carbamate
CID 24841060
ethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate
CID 24841100
ethyl N-[6-butyl-3-(ethoxycarbonylamino)-5-methylphenanthridin-5-ium-8-yl]carbamate
CID 24841141
ethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate
CID 166612172
5,6-dimethyl-N-prop-2-ynylphenanthridin-5-ium-8-amine
CID 102464720
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
8-methoxy-5,6-dimethylphenanthridin-5-ium bromide
CID 24841243
N-(9-amino-10-methylacridin-10-ium-2-yl)acetamide;hydrogen sulfate
CID 173224592
ethyl N-[3-[[4-(ethoxycarbonylamino)benzoyl]amino]phenyl]carbamate
CID 110178338
[3-(ethoxycarbonylamino)phenyl]carbamic acid
CID 12763081
ethyl N-(4-propan-2-ylsulfonylphenyl)carbamate
CID 110778736
ethyl N-(4-formyl-3-methoxyphenyl)carbamate
CID 19765047

Frequently Asked Questions

What is the IUPAC name of ethyl N-(5,6-dimethylphenanthridin-5-ium-8-yl)carbamate;methyl hydrogen sulfate?
The IUPAC name of ethyl N-(5,6-dimethylphenanthridin-5-ium-8-yl)carbamate;methyl hydrogen sulfate (CID 24841175) is ethyl N-(5,6-dimethylphenanthridin-5-ium-8-yl)carbamate;methyl hydrogen sulfate.
What is the SMILES notation for ethyl N-(5,6-dimethylphenanthridin-5-ium-8-yl)carbamate;methyl hydrogen sulfate?
The canonical SMILES for ethyl N-(5,6-dimethylphenanthridin-5-ium-8-yl)carbamate;methyl hydrogen sulfate is CCOC(=O)Nc1ccc2c(c1)c(C)[n+](C)c1ccccc21.COS(=O)(=O)O.
What is the InChIKey of ethyl N-(5,6-dimethylphenanthridin-5-ium-8-yl)carbamate;methyl hydrogen sulfate?
The InChIKey is IRNBVKGLDAPFGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N2O2.CH4O4S/c1-4-22-18(21)19-13-9-10-14-15-7-5-6-8-17(15)20(3)12(2)16(14)11-13;1-5-6(2,3)4/h5-11H,4H2,1-3H3;1H3,(H,2,3,4)/p+1.
What are the key properties of ethyl N-(5,6-dimethylphenanthridin-5-ium-8-yl)carbamate;methyl hydrogen sulfate?
ethyl N-(5,6-dimethylphenanthridin-5-ium-8-yl)carbamate;methyl hydrogen sulfate has a molecular weight of 407.47 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(5,6-dimethylphenanthridin-5-ium-8-yl)carbamate;methyl hydrogen sulfate is sourced from PubChem (CID 24841175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).