(2-carboxy-2-sulfoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium

C12H23N2O6S+ — CID 121335182

IUPAC(2-carboxy-2-sulfoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H22N2O6S/c1-9(2)11(15)13-6-5-7-14(3,4)8-10(12(16)17)21(18,19)20/h10H,1,5-8H2,2-4H3,(H2-,13,15,16,17,18,19,20)/p+1
InChIKeyPSAOEWQUKDRLIN-UHFFFAOYSA-O
MW323.39 g/mol
LogP-0.51
Rot. Bonds9

About (2-carboxy-2-sulfoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium

(2-carboxy-2-sulfoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (PubChem CID 121335182) has the molecular formula C12H23N2O6S+ and a molecular weight of 323.39 g/mol. Its IUPAC name is (2-carboxy-2-sulfoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Name(2-carboxy-2-sulfoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
PubChem CID121335182
Molecular FormulaC12H23N2O6S+
Molecular Weight323.39 g/mol
Exact Mass323.13
IUPAC Name(2-carboxy-2-sulfoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H22N2O6S/c1-9(2)11(15)13-6-5-7-14(3,4)8-10(12(16)17)21(18,19)20/h10H,1,5-8H2,2-4H3,(H2-,13,15,16,17,18,19,20)/p+1
InChIKeyPSAOEWQUKDRLIN-UHFFFAOYSA-O
XLogP-0.51
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate
CID 118856655
dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium
CID 122622475
8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
CID 122622583
trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium
CID 87318996
3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 146236857
(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 18391586
N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide
CID 87182014
azanium;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;dichloride
CID 172822274
[3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium
CID 138394841
12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide
CID 167613154

Frequently Asked Questions

What is the IUPAC name of (2-carboxy-2-sulfoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The IUPAC name of (2-carboxy-2-sulfoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (CID 121335182) is (2-carboxy-2-sulfoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.
What is the SMILES notation for (2-carboxy-2-sulfoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The canonical SMILES for (2-carboxy-2-sulfoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is C=C(C)C(=O)NCCC[N+](C)(C)CC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of (2-carboxy-2-sulfoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The InChIKey is PSAOEWQUKDRLIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N2O6S/c1-9(2)11(15)13-6-5-7-14(3,4)8-10(12(16)17)21(18,19)20/h10H,1,5-8H2,2-4H3,(H2-,13,15,16,17,18,19,20)/p+1.
What are the key properties of (2-carboxy-2-sulfoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
(2-carboxy-2-sulfoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium has a molecular weight of 323.39 g/mol, XLogP of -0.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxy-2-sulfoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 121335182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).