dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium

C17H35N2O4S+ — CID 122622475

IUPACdimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium
SMILESC=C(C)C(=O)NCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C17H34N2O4S/c1-16(2)17(20)18-12-9-7-5-6-8-10-13-19(3,4)14-11-15-24(21,22)23/h1,5-15H2,2-4H3,(H-,18,20,21,22,23)/p+1
InChIKeyCTICNWVRZHFAAR-UHFFFAOYSA-O
MW363.54 g/mol
LogP2.37
Rot. Bonds14

About dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium

dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium (PubChem CID 122622475) has the molecular formula C17H35N2O4S+ and a molecular weight of 363.54 g/mol. Its IUPAC name is dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium
PubChem CID122622475
Molecular FormulaC17H35N2O4S+
Molecular Weight363.54 g/mol
Exact Mass363.23
IUPAC Namedimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium
SMILESC=C(C)C(=O)NCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C17H34N2O4S/c1-16(2)17(20)18-12-9-7-5-6-8-10-13-19(3,4)14-11-15-24(21,22)23/h1,5-15H2,2-4H3,(H-,18,20,21,22,23)/p+1
InChIKeyCTICNWVRZHFAAR-UHFFFAOYSA-O
XLogP2.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.54
LogP ≤ 52.37
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
CID 122622583
3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 146236857
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium
CID 87318996
2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate
CID 118856655
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888
12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide
CID 167613154
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
4-[methyl-[4-(2-methylprop-2-enoylamino)butyl]amino]butane-1-sulfonic acid
CID 170161162
(2-carboxy-2-sulfoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 121335182
carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410

Frequently Asked Questions

What is the IUPAC name of dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium (CID 122622475) is dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium is C=C(C)C(=O)NCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium?
The InChIKey is CTICNWVRZHFAAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H34N2O4S/c1-16(2)17(20)18-12-9-7-5-6-8-10-13-19(3,4)14-11-15-24(21,22)23/h1,5-15H2,2-4H3,(H-,18,20,21,22,23)/p+1.
What are the key properties of dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium?
dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium has a molecular weight of 363.54 g/mol, XLogP of 2.37, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 122622475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).