2-(dimethylamino)propanoic acid;methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium

C15H31N2O5S+ — CID 174486124

IUPAC2-(dimethylamino)propanoic acid;methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium
SMILESC=CC[N+](C)(CC=C)CCCS(=O)(=O)O.CC(C(=O)O)N(C)C
InChIInChI=1S/C10H19NO3S.C5H11NO2/c1-4-7-11(3,8-5-2)9-6-10-15(12,13)14;1-4(5(7)8)6(2)3/h4-5H,1-2,6-10H2,3H3;4H,1-3H3,(H,7,8)/p+1
InChIKeyONHYAZVJOAIWBR-UHFFFAOYSA-O
MW351.49 g/mol
LogP1.10
Rot. Bonds10

About 2-(dimethylamino)propanoic acid;methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium

2-(dimethylamino)propanoic acid;methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium (PubChem CID 174486124) has the molecular formula C15H31N2O5S+ and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-(dimethylamino)propanoic acid;methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name2-(dimethylamino)propanoic acid;methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium
PubChem CID174486124
Molecular FormulaC15H31N2O5S+
Molecular Weight351.49 g/mol
Exact Mass351.19
IUPAC Name2-(dimethylamino)propanoic acid;methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium
SMILESC=CC[N+](C)(CC=C)CCCS(=O)(=O)O.CC(C(=O)O)N(C)C
InChIInChI=1S/C10H19NO3S.C5H11NO2/c1-4-7-11(3,8-5-2)9-6-10-15(12,13)14;1-4(5(7)8)6(2)3/h4-5H,1-2,6-10H2,3H3;4H,1-3H3,(H,7,8)/p+1
InChIKeyONHYAZVJOAIWBR-UHFFFAOYSA-O
XLogP1.10
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium
CID 158248608
2-(dimethylamino)propanoic acid;ethanesulfonic acid
CID 90221086
2-(dimethylamino)propanoic acid;3-(ethylamino)propane-1-sulfonic acid
CID 174659054
3-carboxypropyl-methyl-bis(prop-2-enyl)azanium
CID 87275045
2-oxoethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium
CID 118099895
dimethyl-prop-2-enoyl-(3-sulfopropyl)azanium hydroxide
CID 159932098
methyl-[4-[methyl-bis(prop-2-enyl)azaniumyl]butyl]-bis(prop-2-enyl)azanium dibromide
CID 174242463
dimethyl-propan-2-yl-(3-sulfopropyl)azanium
CID 163820241
(2S)-2-(dimethylamino)propanoic acid;hydrochloride
CID 71350321
2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate
CID 174397830
2-(dimethylamino)propanoic acid;prop-2-enyl 2-amino-2-methylpropanoate
CID 174301541
bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium
CID 53495195

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)propanoic acid;methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium?
The IUPAC name of 2-(dimethylamino)propanoic acid;methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium (CID 174486124) is 2-(dimethylamino)propanoic acid;methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium.
What is the SMILES notation for 2-(dimethylamino)propanoic acid;methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium?
The canonical SMILES for 2-(dimethylamino)propanoic acid;methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium is C=CC[N+](C)(CC=C)CCCS(=O)(=O)O.CC(C(=O)O)N(C)C.
What is the InChIKey of 2-(dimethylamino)propanoic acid;methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium?
The InChIKey is ONHYAZVJOAIWBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H19NO3S.C5H11NO2/c1-4-7-11(3,8-5-2)9-6-10-15(12,13)14;1-4(5(7)8)6(2)3/h4-5H,1-2,6-10H2,3H3;4H,1-3H3,(H,7,8)/p+1.
What are the key properties of 2-(dimethylamino)propanoic acid;methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium?
2-(dimethylamino)propanoic acid;methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium has a molecular weight of 351.49 g/mol, XLogP of 1.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)propanoic acid;methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium is sourced from PubChem (CID 174486124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).