butan-2-yl-ethyl-[2-(2-methylprop-2-enoyloxy)ethoxy]-(3-sulfopropyl)azanium hydroxide

C15H31NO7S — CID 87310530

IUPACbutan-2-yl-ethyl-[2-(2-methylprop-2-enoyloxy)ethoxy]-(3-sulfopropyl)azanium hydroxide
SMILESC=C(C)C(=O)OCCO[N+](CC)(CCCS(=O)(=O)O)C(C)CC.[OH-]
InChIInChI=1S/C15H29NO6S.H2O/c1-6-14(5)16(7-2,9-8-12-23(18,19)20)22-11-10-21-15(17)13(3)4;/h14H,3,6-12H2,1-2,4-5H3;1H2
InChIKeyRSMUMMJOYQABDC-UHFFFAOYSA-N
MW369.48 g/mol
LogP1.77
Rot. Bonds12

About butan-2-yl-ethyl-[2-(2-methylprop-2-enoyloxy)ethoxy]-(3-sulfopropyl)azanium hydroxide

butan-2-yl-ethyl-[2-(2-methylprop-2-enoyloxy)ethoxy]-(3-sulfopropyl)azanium hydroxide (PubChem CID 87310530) has the molecular formula C15H31NO7S and a molecular weight of 369.48 g/mol. Its IUPAC name is butan-2-yl-ethyl-[2-(2-methylprop-2-enoyloxy)ethoxy]-(3-sulfopropyl)azanium hydroxide.

Molecular Properties

Compound Namebutan-2-yl-ethyl-[2-(2-methylprop-2-enoyloxy)ethoxy]-(3-sulfopropyl)azanium hydroxide
PubChem CID87310530
Molecular FormulaC15H31NO7S
Molecular Weight369.48 g/mol
Exact Mass369.18
IUPAC Namebutan-2-yl-ethyl-[2-(2-methylprop-2-enoyloxy)ethoxy]-(3-sulfopropyl)azanium hydroxide
SMILESC=C(C)C(=O)OCCO[N+](CC)(CCCS(=O)(=O)O)C(C)CC.[OH-]
InChIInChI=1S/C15H29NO6S.H2O/c1-6-14(5)16(7-2,9-8-12-23(18,19)20)22-11-10-21-15(17)13(3)4;/h14H,3,6-12H2,1-2,4-5H3;1H2
InChIKeyRSMUMMJOYQABDC-UHFFFAOYSA-N
XLogP1.77
TPSA119.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 51.77
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', '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

dimethyl-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-sulfopropyl)azanium
CID 22013342
dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium
CID 134346440
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium
CID 158248608
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethanesulfonic acid
CID 122611081
diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-methylsulfonylpropyl)azanium
CID 91595397
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide
CID 175218441
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid
CID 89470521
azane;2-hydroxyethyl 2-methylprop-2-enoate;propane-1-sulfonic acid
CID 174612493
4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid
CID 122611431
2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium
CID 157176780

Frequently Asked Questions

What is the IUPAC name of butan-2-yl-ethyl-[2-(2-methylprop-2-enoyloxy)ethoxy]-(3-sulfopropyl)azanium hydroxide?
The IUPAC name of butan-2-yl-ethyl-[2-(2-methylprop-2-enoyloxy)ethoxy]-(3-sulfopropyl)azanium hydroxide (CID 87310530) is butan-2-yl-ethyl-[2-(2-methylprop-2-enoyloxy)ethoxy]-(3-sulfopropyl)azanium hydroxide.
What is the SMILES notation for butan-2-yl-ethyl-[2-(2-methylprop-2-enoyloxy)ethoxy]-(3-sulfopropyl)azanium hydroxide?
The canonical SMILES for butan-2-yl-ethyl-[2-(2-methylprop-2-enoyloxy)ethoxy]-(3-sulfopropyl)azanium hydroxide is C=C(C)C(=O)OCCO[N+](CC)(CCCS(=O)(=O)O)C(C)CC.[OH-].
What is the InChIKey of butan-2-yl-ethyl-[2-(2-methylprop-2-enoyloxy)ethoxy]-(3-sulfopropyl)azanium hydroxide?
The InChIKey is RSMUMMJOYQABDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO6S.H2O/c1-6-14(5)16(7-2,9-8-12-23(18,19)20)22-11-10-21-15(17)13(3)4;/h14H,3,6-12H2,1-2,4-5H3;1H2.
What are the key properties of butan-2-yl-ethyl-[2-(2-methylprop-2-enoyloxy)ethoxy]-(3-sulfopropyl)azanium hydroxide?
butan-2-yl-ethyl-[2-(2-methylprop-2-enoyloxy)ethoxy]-(3-sulfopropyl)azanium hydroxide has a molecular weight of 369.48 g/mol, XLogP of 1.77, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl-ethyl-[2-(2-methylprop-2-enoyloxy)ethoxy]-(3-sulfopropyl)azanium hydroxide is sourced from PubChem (CID 87310530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).