dibutyl-prop-2-enoyl-propylazanium

C14H28NO+ — CID 87268891

IUPACdibutyl-prop-2-enoyl-propylazanium
SMILESC=CC(=O)[N+](CCC)(CCCC)CCCC
InChIInChI=1S/C14H28NO/c1-5-9-12-15(11-7-3,13-10-6-2)14(16)8-4/h8H,4-7,9-13H2,1-3H3/q+1
InChIKeyZXMNUJTVXFHUTR-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.53
Rot. Bonds9

About dibutyl-prop-2-enoyl-propylazanium

dibutyl-prop-2-enoyl-propylazanium (PubChem CID 87268891) has the molecular formula C14H28NO+ and a molecular weight of 226.38 g/mol. Its IUPAC name is dibutyl-prop-2-enoyl-propylazanium.

Molecular Properties

Compound Namedibutyl-prop-2-enoyl-propylazanium
PubChem CID87268891
Molecular FormulaC14H28NO+
Molecular Weight226.38 g/mol
Exact Mass226.22
IUPAC Namedibutyl-prop-2-enoyl-propylazanium
SMILESC=CC(=O)[N+](CCC)(CCCC)CCCC
InChIInChI=1S/C14H28NO/c1-5-9-12-15(11-7-3,13-10-6-2)14(16)8-4/h8H,4-7,9-13H2,1-3H3/q+1
InChIKeyZXMNUJTVXFHUTR-UHFFFAOYSA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

butyl-bis(2-methylpropyl)-prop-2-enoylazanium
CID 87269199
triethyl(prop-2-enoyl)azanium
CID 139635482
hexadecyl-dimethyl-prop-2-enoylazanium bromide
CID 175184486
ethyl-dimethyl-octylazanium;prop-2-enamide;chloride
CID 160519683
hexadecyl-dimethyl-propylazanium;prop-2-enamide;chloride
CID 175133844
butyl-carboxy-diethylazanium
CID 18954159
prop-2-enoate;bis(trimethyl(propyl)azanium);chloride
CID 161434994
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
pentane;prop-2-enamide
CID 139391622
heptadecane;prop-2-enoic acid
CID 158681422
3-aminopropyl-dimethyl-prop-2-enoylazanium
CID 87384189
dimethyl-(prop-2-enoylamino)-propylazanium
CID 54001668

Frequently Asked Questions

What is the IUPAC name of dibutyl-prop-2-enoyl-propylazanium?
The IUPAC name of dibutyl-prop-2-enoyl-propylazanium (CID 87268891) is dibutyl-prop-2-enoyl-propylazanium.
What is the SMILES notation for dibutyl-prop-2-enoyl-propylazanium?
The canonical SMILES for dibutyl-prop-2-enoyl-propylazanium is C=CC(=O)[N+](CCC)(CCCC)CCCC.
What is the InChIKey of dibutyl-prop-2-enoyl-propylazanium?
The InChIKey is ZXMNUJTVXFHUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28NO/c1-5-9-12-15(11-7-3,13-10-6-2)14(16)8-4/h8H,4-7,9-13H2,1-3H3/q+1.
What are the key properties of dibutyl-prop-2-enoyl-propylazanium?
dibutyl-prop-2-enoyl-propylazanium has a molecular weight of 226.38 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-prop-2-enoyl-propylazanium is sourced from PubChem (CID 87268891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).