4-aminobutyl-(3-hydroxypropyl)-methyl-prop-2-enylazanium chloride

C11H25ClN2O — CID 174989069

IUPAC4-aminobutyl-(3-hydroxypropyl)-methyl-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(CCCO)CCCCN.[Cl-]
InChIInChI=1S/C11H25N2O.ClH/c1-3-8-13(2,10-6-11-14)9-5-4-7-12;/h3,14H,1,4-12H2,2H3;1H/q+1;/p-1
InChIKeyPMPQJSRDJBZFIL-UHFFFAOYSA-M
MW236.79 g/mol
LogP-2.26
Rot. Bonds9

About 4-aminobutyl-(3-hydroxypropyl)-methyl-prop-2-enylazanium chloride

4-aminobutyl-(3-hydroxypropyl)-methyl-prop-2-enylazanium chloride (PubChem CID 174989069) has the molecular formula C11H25ClN2O and a molecular weight of 236.79 g/mol. Its IUPAC name is 4-aminobutyl-(3-hydroxypropyl)-methyl-prop-2-enylazanium chloride.

Molecular Properties

Compound Name4-aminobutyl-(3-hydroxypropyl)-methyl-prop-2-enylazanium chloride
PubChem CID174989069
Molecular FormulaC11H25ClN2O
Molecular Weight236.79 g/mol
Exact Mass236.17
IUPAC Name4-aminobutyl-(3-hydroxypropyl)-methyl-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(CCCO)CCCCN.[Cl-]
InChIInChI=1S/C11H25N2O.ClH/c1-3-8-13(2,10-6-11-14)9-5-4-7-12;/h3,14H,1,4-12H2,2H3;1H/q+1;/p-1
InChIKeyPMPQJSRDJBZFIL-UHFFFAOYSA-M
XLogP-2.26
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.79
LogP ≤ 5-2.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl-[4-[methyl-bis(prop-2-enyl)azaniumyl]butyl]-bis(prop-2-enyl)azanium dibromide
CID 174242463
hexadecyl-methyl-bis(prop-2-enyl)azanium
CID 639901
bis(3-aminopropyl)-[4-[bis(3-aminopropyl)-methylazaniumyl]butyl]-methylazanium
CID 140942989
methyl-tris(prop-2-enyl)azanium;chloride;hydrate
CID 139647541
3-hydroxypropyl-methyl-di(nonyl)azanium chloride
CID 139956736
ethyl-methyl-[3-[methyl-bis(prop-2-enyl)azaniumyl]propyl]-prop-2-enylazanium
CID 123622999
3-aminopropan-1-ol;ethenol
CID 87392158
methyl-tris(prop-2-enyl)azanium iodide
CID 14172654
3-carboxypropyl-methyl-bis(prop-2-enyl)azanium
CID 87275045
bis[2-[dimethyl(tetradecyl)azaniumyl]ethyl]-methyl-prop-2-enylazanium
CID 118721052
bis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium chloride
CID 3086381
bis(2-hydroxyethyl)-prop-2-enyl-tetradecylazanium chloride
CID 21149748

Frequently Asked Questions

What is the IUPAC name of 4-aminobutyl-(3-hydroxypropyl)-methyl-prop-2-enylazanium chloride?
The IUPAC name of 4-aminobutyl-(3-hydroxypropyl)-methyl-prop-2-enylazanium chloride (CID 174989069) is 4-aminobutyl-(3-hydroxypropyl)-methyl-prop-2-enylazanium chloride.
What is the SMILES notation for 4-aminobutyl-(3-hydroxypropyl)-methyl-prop-2-enylazanium chloride?
The canonical SMILES for 4-aminobutyl-(3-hydroxypropyl)-methyl-prop-2-enylazanium chloride is C=CC[N+](C)(CCCO)CCCCN.[Cl-].
What is the InChIKey of 4-aminobutyl-(3-hydroxypropyl)-methyl-prop-2-enylazanium chloride?
The InChIKey is PMPQJSRDJBZFIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H25N2O.ClH/c1-3-8-13(2,10-6-11-14)9-5-4-7-12;/h3,14H,1,4-12H2,2H3;1H/q+1;/p-1.
What are the key properties of 4-aminobutyl-(3-hydroxypropyl)-methyl-prop-2-enylazanium chloride?
4-aminobutyl-(3-hydroxypropyl)-methyl-prop-2-enylazanium chloride has a molecular weight of 236.79 g/mol, XLogP of -2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutyl-(3-hydroxypropyl)-methyl-prop-2-enylazanium chloride is sourced from PubChem (CID 174989069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).