1-amino-2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethanesulfonate;tetrabutylazanium

C25H52N4O5S — CID 59653295

IUPAC1-amino-2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethanesulfonate;tetrabutylazanium
SMILESC=C(C)C(=O)NCCCNC(=O)C(N)S(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C9H17N3O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6(2)8(13)11-4-3-5-12-9(14)7(10)18(15,16)17/h5-16H2,1-4H3;7H,1,3-5,10H2,2H3,(H,11,13)(H,12,14)(H,15,16,17)/q+1;/p-1
InChIKeyPRELJAWCZFNKOP-UHFFFAOYSA-M
MW520.78 g/mol
LogP3.02
Rot. Bonds19

About 1-amino-2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethanesulfonate;tetrabutylazanium

1-amino-2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethanesulfonate;tetrabutylazanium (PubChem CID 59653295) has the molecular formula C25H52N4O5S and a molecular weight of 520.78 g/mol. Its IUPAC name is 1-amino-2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethanesulfonate;tetrabutylazanium.

Molecular Properties

Compound Name1-amino-2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethanesulfonate;tetrabutylazanium
PubChem CID59653295
Molecular FormulaC25H52N4O5S
Molecular Weight520.78 g/mol
Exact Mass520.37
IUPAC Name1-amino-2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethanesulfonate;tetrabutylazanium
SMILESC=C(C)C(=O)NCCCNC(=O)C(N)S(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C9H17N3O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6(2)8(13)11-4-3-5-12-9(14)7(10)18(15,16)17/h5-16H2,1-4H3;7H,1,3-5,10H2,2H3,(H,11,13)(H,12,14)(H,15,16,17)/q+1;/p-1
InChIKeyPRELJAWCZFNKOP-UHFFFAOYSA-M
XLogP3.02
TPSA141.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.78
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(chloroamino)propyl]-2-methylprop-2-enamide;3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide;tetrabutylazanium
CID 159508488
dodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
CID 139629172
N-icosyl-2-methylprop-2-enamide
CID 22336363
2-methyl-N-[3-(pentylamino)propyl]prop-2-enamide
CID 87504173
bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate
CID 139839973
2-[[8-hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfonatopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate;tris(tetrabutylazanium)
CID 25057703
2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide
CID 59773657
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium
CID 87318996
N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide
CID 22292211
N-(3-aminopropyl)-2-methylprop-2-enamide
CID 158225145
3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346443
N-butyl-2-methylprop-2-enamide;2-methylbut-2-ene
CID 174789419

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethanesulfonate;tetrabutylazanium?
The IUPAC name of 1-amino-2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethanesulfonate;tetrabutylazanium (CID 59653295) is 1-amino-2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethanesulfonate;tetrabutylazanium.
What is the SMILES notation for 1-amino-2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethanesulfonate;tetrabutylazanium?
The canonical SMILES for 1-amino-2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethanesulfonate;tetrabutylazanium is C=C(C)C(=O)NCCCNC(=O)C(N)S(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of 1-amino-2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethanesulfonate;tetrabutylazanium?
The InChIKey is PRELJAWCZFNKOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C9H17N3O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6(2)8(13)11-4-3-5-12-9(14)7(10)18(15,16)17/h5-16H2,1-4H3;7H,1,3-5,10H2,2H3,(H,11,13)(H,12,14)(H,15,16,17)/q+1;/p-1.
What are the key properties of 1-amino-2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethanesulfonate;tetrabutylazanium?
1-amino-2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethanesulfonate;tetrabutylazanium has a molecular weight of 520.78 g/mol, XLogP of 3.02, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethanesulfonate;tetrabutylazanium is sourced from PubChem (CID 59653295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).