butyl prop-2-enoate;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;chloride

C18H33ClN2O3 — CID 174722588

IUPACbutyl prop-2-enoate;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;chloride
SMILESC=CC(=O)OCCCC.C=CC(N)=O.C=CC[N+](C)(C)CC=C.[Cl-]
InChIInChI=1S/C8H16N.C7H12O2.C3H5NO.ClH/c1-5-7-9(3,4)8-6-2;1-3-5-6-9-7(8)4-2;1-2-3(4)5;/h5-6H,1-2,7-8H2,3-4H3;4H,2-3,5-6H2,1H3;2H,1H2,(H2,4,5);1H/q+1;;;/p-1
InChIKeyBFCDPOIUNSQOMA-UHFFFAOYSA-M
MW360.93 g/mol
LogP-0.39
Rot. Bonds9

About butyl prop-2-enoate;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;chloride

butyl prop-2-enoate;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;chloride (PubChem CID 174722588) has the molecular formula C18H33ClN2O3 and a molecular weight of 360.93 g/mol. Its IUPAC name is butyl prop-2-enoate;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;chloride.

Molecular Properties

Compound Namebutyl prop-2-enoate;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;chloride
PubChem CID174722588
Molecular FormulaC18H33ClN2O3
Molecular Weight360.93 g/mol
Exact Mass360.22
IUPAC Namebutyl prop-2-enoate;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;chloride
SMILESC=CC(=O)OCCCC.C=CC(N)=O.C=CC[N+](C)(C)CC=C.[Cl-]
InChIInChI=1S/C8H16N.C7H12O2.C3H5NO.ClH/c1-5-7-9(3,4)8-6-2;1-3-5-6-9-7(8)4-2;1-2-3(4)5;/h5-6H,1-2,7-8H2,3-4H3;4H,2-3,5-6H2,1H3;2H,1H2,(H2,4,5);1H/q+1;;;/p-1
InChIKeyBFCDPOIUNSQOMA-UHFFFAOYSA-M
XLogP-0.39
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.93
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-bis(prop-2-enyl)azanium;2-hydroxyethyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid;chloride
CID 175054764
pentyl prop-2-enoate;prop-2-enamide
CID 175210545
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
butan-2-one;butyl prop-2-enoate
CID 88737685
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
butyl carbamate;prop-2-enamide
CID 174431220

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;chloride?
The IUPAC name of butyl prop-2-enoate;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;chloride (CID 174722588) is butyl prop-2-enoate;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;chloride.
What is the SMILES notation for butyl prop-2-enoate;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;chloride?
The canonical SMILES for butyl prop-2-enoate;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;chloride is C=CC(=O)OCCCC.C=CC(N)=O.C=CC[N+](C)(C)CC=C.[Cl-].
What is the InChIKey of butyl prop-2-enoate;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;chloride?
The InChIKey is BFCDPOIUNSQOMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16N.C7H12O2.C3H5NO.ClH/c1-5-7-9(3,4)8-6-2;1-3-5-6-9-7(8)4-2;1-2-3(4)5;/h5-6H,1-2,7-8H2,3-4H3;4H,2-3,5-6H2,1H3;2H,1H2,(H2,4,5);1H/q+1;;;/p-1.
What are the key properties of butyl prop-2-enoate;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;chloride?
butyl prop-2-enoate;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;chloride has a molecular weight of 360.93 g/mol, XLogP of -0.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;chloride is sourced from PubChem (CID 174722588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).