dicarboxy-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium

C10H17N2O5+ — CID 22476916

IUPACdicarboxy-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O5/c1-7(2)8(13)11-5-4-6-12(3,9(14)15)10(16)17/h1,4-6H2,2-3H3,(H2-,11,13,14,15,16,17)/p+1
InChIKeyIIOKCGBOLRADDH-UHFFFAOYSA-O
MW245.25 g/mol
LogP0.87
Rot. Bonds5

About dicarboxy-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium

dicarboxy-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (PubChem CID 22476916) has the molecular formula C10H17N2O5+ and a molecular weight of 245.25 g/mol. Its IUPAC name is dicarboxy-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Namedicarboxy-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
PubChem CID22476916
Molecular FormulaC10H17N2O5+
Molecular Weight245.25 g/mol
Exact Mass245.11
IUPAC Namedicarboxy-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O5/c1-7(2)8(13)11-5-4-6-12(3,9(14)15)10(16)17/h1,4-6H2,2-3H3,(H2-,11,13,14,15,16,17)/p+1
InChIKeyIIOKCGBOLRADDH-UHFFFAOYSA-O
XLogP0.87
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-(3-(Dimethylamino)propyl)methacrylamide
CID 78882
Methacrylamidopropyltrimethylammonium chloride
CID 106428
N,N,N-trimethyl-3-[(2-methylacryloyl)amino]propan-1-aminium
CID 106429
Trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
1-Propanaminium, N-(2-hydroxyethyl)-N,N-dimethyl-3-((2-methyl-1-oxo-2-propen-1-yl)amino)-, acetate (1:1)
CID 172680
2-Propenamide, N-[3-(diethylamino)propyl]-2-methyl-
CID 11651323
2-Carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 12851418
N-(N,N-dicarboxymethylaminopropyl)methacrylamide
CID 129856324
Prop-2-enamide;prop-2-enoic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
CID 157964405
N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;prop-2-enamide
CID 159721978
N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;prop-2-enoic acid
CID 160022088
Prop-2-enoic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
CID 161166447

Frequently Asked Questions

What is the IUPAC name of dicarboxy-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The IUPAC name of dicarboxy-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (CID 22476916) is dicarboxy-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.
What is the SMILES notation for dicarboxy-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The canonical SMILES for dicarboxy-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is C=C(C)C(=O)NCCC[N+](C)(C(=O)O)C(=O)O.
What is the InChIKey of dicarboxy-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The InChIKey is IIOKCGBOLRADDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H16N2O5/c1-7(2)8(13)11-5-4-6-12(3,9(14)15)10(16)17/h1,4-6H2,2-3H3,(H2-,11,13,14,15,16,17)/p+1.
What are the key properties of dicarboxy-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
dicarboxy-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium has a molecular weight of 245.25 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicarboxy-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 22476916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).