diaminomethylidene-[4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butyl]azanium;triethylazanium;sulfate

C18H40N6O6S — CID 140596521

IUPACdiaminomethylidene-[4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butyl]azanium;triethylazanium;sulfate
SMILESC=CC(=O)NC(C)(C)C(=O)NCCCC[NH+]=C(N)N.CC[NH+](CC)CC.O=S(=O)([O-])[O-]
InChIInChI=1S/C12H23N5O2.C6H15N.H2O4S/c1-4-9(18)17-12(2,3)10(19)15-7-5-6-8-16-11(13)14;1-4-7(5-2)6-3;1-5(2,3)4/h4H,1,5-8H2,2-3H3,(H,15,19)(H,17,18)(H4,13,14,16);4-6H2,1-3H3;(H2,1,2,3,4)
InChIKeyWCCBULIXUNMTTG-UHFFFAOYSA-N
MW468.62 g/mol
LogP-4.09
Rot. Bonds11

About diaminomethylidene-[4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butyl]azanium;triethylazanium;sulfate

diaminomethylidene-[4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butyl]azanium;triethylazanium;sulfate (PubChem CID 140596521) has the molecular formula C18H40N6O6S and a molecular weight of 468.62 g/mol. Its IUPAC name is diaminomethylidene-[4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butyl]azanium;triethylazanium;sulfate.

Molecular Properties

Compound Namediaminomethylidene-[4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butyl]azanium;triethylazanium;sulfate
PubChem CID140596521
Molecular FormulaC18H40N6O6S
Molecular Weight468.62 g/mol
Exact Mass468.27
IUPAC Namediaminomethylidene-[4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butyl]azanium;triethylazanium;sulfate
SMILESC=CC(=O)NC(C)(C)C(=O)NCCCC[NH+]=C(N)N.CC[NH+](CC)CC.O=S(=O)([O-])[O-]
InChIInChI=1S/C12H23N5O2.C6H15N.H2O4S/c1-4-9(18)17-12(2,3)10(19)15-7-5-6-8-16-11(13)14;1-4-7(5-2)6-3;1-5(2,3)4/h4H,1,5-8H2,2-3H3,(H,15,19)(H,17,18)(H4,13,14,16);4-6H2,1-3H3;(H2,1,2,3,4)
InChIKeyWCCBULIXUNMTTG-UHFFFAOYSA-N
XLogP-4.09
TPSA208.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 5-4.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze diaminomethylidene-[4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butyl]azanium;triethylazanium;sulfate with MolForge

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Related Compounds

N-heptyl-2-methyl-2-(prop-2-enoylamino)propanamide
CID 134339729
sodium;hydride;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 175046256
2-methyl-2-(prop-2-enoylamino)-N-prop-2-enylpropanamide
CID 102442932
2-hydroxy-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 134329092
2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174519235
diaminomethylidene-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 140849995
2-methyl-2-(prop-2-enoylamino)propanoate
CID 19018280
azane;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174864476
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
sodium 8-(prop-2-enoylamino)octane-1-sulfonate
CID 141402013
dimethyl-[3-(prop-2-enoylamino)propyl]azanium;ethanesulfonate
CID 139988400
N-heptadecylprop-2-enamide
CID 20727742

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butyl]azanium;triethylazanium;sulfate?
The IUPAC name of diaminomethylidene-[4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butyl]azanium;triethylazanium;sulfate (CID 140596521) is diaminomethylidene-[4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butyl]azanium;triethylazanium;sulfate.
What is the SMILES notation for diaminomethylidene-[4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butyl]azanium;triethylazanium;sulfate?
The canonical SMILES for diaminomethylidene-[4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butyl]azanium;triethylazanium;sulfate is C=CC(=O)NC(C)(C)C(=O)NCCCC[NH+]=C(N)N.CC[NH+](CC)CC.O=S(=O)([O-])[O-].
What is the InChIKey of diaminomethylidene-[4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butyl]azanium;triethylazanium;sulfate?
The InChIKey is WCCBULIXUNMTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2.C6H15N.H2O4S/c1-4-9(18)17-12(2,3)10(19)15-7-5-6-8-16-11(13)14;1-4-7(5-2)6-3;1-5(2,3)4/h4H,1,5-8H2,2-3H3,(H,15,19)(H,17,18)(H4,13,14,16);4-6H2,1-3H3;(H2,1,2,3,4).
What are the key properties of diaminomethylidene-[4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butyl]azanium;triethylazanium;sulfate?
diaminomethylidene-[4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butyl]azanium;triethylazanium;sulfate has a molecular weight of 468.62 g/mol, XLogP of -4.09, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butyl]azanium;triethylazanium;sulfate is sourced from PubChem (CID 140596521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).