tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid

C48H102N12O44S13 — CID 173415406

IUPACtetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid
SMILESCCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/4C12H21N3O2S.9H2O4S/c4*1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11;9*1-5(2,3)4/h4*5-6,9,14H,4,7-8,13H2,1-3H3;9*(H2,1,2,3,4)
InChIKeyXXJVMWMQWPZAIM-UHFFFAOYSA-N
MW1968.26 g/mol
LogP-2.06
Rot. Bonds24

About tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid

tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid (PubChem CID 173415406) has the molecular formula C48H102N12O44S13 and a molecular weight of 1968.26 g/mol. Its IUPAC name is tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid.

Molecular Properties

Compound Nametetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid
PubChem CID173415406
Molecular FormulaC48H102N12O44S13
Molecular Weight1968.26 g/mol
Exact Mass1966.25
IUPAC Nametetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid
SMILESCCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/4C12H21N3O2S.9H2O4S/c4*1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11;9*1-5(2,3)4/h4*5-6,9,14H,4,7-8,13H2,1-3H3;9*(H2,1,2,3,4)
InChIKeyXXJVMWMQWPZAIM-UHFFFAOYSA-N
XLogP-2.06
TPSA973.12 Ų
H-Bond Donors26
H-Bond Acceptors34
Rotatable Bonds24
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001968.26
LogP ≤ 5-2.06
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;hydrochloride
CID 23320322
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate
CID 22486762
N-[2-(N-ethyl-3,4-dimethylanilino)ethyl]methanesulfonamide
CID 21292728
[4-amino-N-[2-(methanesulfonamido)ethyl]-3-methylanilino] hydrogen sulfate
CID 88844842
N-[2-(4-amino-N,2-diethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate
CID 67688856
4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate
CID 35206132
2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 22948506
2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate
CID 131700851
N-[[2-amino-5-(diethylamino)phenyl]methyl]methanesulfonamide
CID 56991431
(4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 22095187
1-amino-4-[ethyl-[2-[methyl(sulfino)amino]ethyl]amino]-2-methylbenzene
CID 22075016
2-(4-amino-N-ethyl-3-methylanilino)acetamide
CID 54103671

Frequently Asked Questions

What is the IUPAC name of tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid?
The IUPAC name of tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid (CID 173415406) is tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid.
What is the SMILES notation for tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid?
The canonical SMILES for tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid is CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid?
The InChIKey is XXJVMWMQWPZAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H21N3O2S.9H2O4S/c4*1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11;9*1-5(2,3)4/h4*5-6,9,14H,4,7-8,13H2,1-3H3;9*(H2,1,2,3,4).
What are the key properties of tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid?
tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid has a molecular weight of 1968.26 g/mol, XLogP of -2.06, 24 rotatable bonds, 26 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid is sourced from PubChem (CID 173415406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).