1,5-di(prop-2-enoyloxy)pentan-3-yl-dodecylazanium bromide

C23H42BrNO4 — CID 154701222

IUPAC1,5-di(prop-2-enoyloxy)pentan-3-yl-dodecylazanium bromide
SMILESC=CC(=O)OCCC(CCOC(=O)C=C)[NH2+]CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C23H41NO4.BrH/c1-4-7-8-9-10-11-12-13-14-15-18-24-21(16-19-27-22(25)5-2)17-20-28-23(26)6-3;/h5-6,21,24H,2-4,7-20H2,1H3;1H
InChIKeyWNPZWHVOWKANJO-UHFFFAOYSA-N
MW476.50 g/mol
LogP1.08
Rot. Bonds20

About 1,5-di(prop-2-enoyloxy)pentan-3-yl-dodecylazanium bromide

1,5-di(prop-2-enoyloxy)pentan-3-yl-dodecylazanium bromide (PubChem CID 154701222) has the molecular formula C23H42BrNO4 and a molecular weight of 476.50 g/mol. Its IUPAC name is 1,5-di(prop-2-enoyloxy)pentan-3-yl-dodecylazanium bromide.

Molecular Properties

Compound Name1,5-di(prop-2-enoyloxy)pentan-3-yl-dodecylazanium bromide
PubChem CID154701222
Molecular FormulaC23H42BrNO4
Molecular Weight476.50 g/mol
Exact Mass475.23
IUPAC Name1,5-di(prop-2-enoyloxy)pentan-3-yl-dodecylazanium bromide
SMILESC=CC(=O)OCCC(CCOC(=O)C=C)[NH2+]CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C23H41NO4.BrH/c1-4-7-8-9-10-11-12-13-14-15-18-24-21(16-19-27-22(25)5-2)17-20-28-23(26)6-3;/h5-6,21,24H,2-4,7-20H2,1H3;1H
InChIKeyWNPZWHVOWKANJO-UHFFFAOYSA-N
XLogP1.08
TPSA69.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enoyloxyethyl(tetradecyl)azanium bromide
CID 141395388
heptyl(2-prop-2-enoyloxyethyl)azanium chloride
CID 141468527
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
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158
3-hydroxyheptadecyl prop-2-enoate
CID 89438234
3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate
CID 159209362

Frequently Asked Questions

What is the IUPAC name of 1,5-di(prop-2-enoyloxy)pentan-3-yl-dodecylazanium bromide?
The IUPAC name of 1,5-di(prop-2-enoyloxy)pentan-3-yl-dodecylazanium bromide (CID 154701222) is 1,5-di(prop-2-enoyloxy)pentan-3-yl-dodecylazanium bromide.
What is the SMILES notation for 1,5-di(prop-2-enoyloxy)pentan-3-yl-dodecylazanium bromide?
The canonical SMILES for 1,5-di(prop-2-enoyloxy)pentan-3-yl-dodecylazanium bromide is C=CC(=O)OCCC(CCOC(=O)C=C)[NH2+]CCCCCCCCCCCC.[Br-].
What is the InChIKey of 1,5-di(prop-2-enoyloxy)pentan-3-yl-dodecylazanium bromide?
The InChIKey is WNPZWHVOWKANJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO4.BrH/c1-4-7-8-9-10-11-12-13-14-15-18-24-21(16-19-27-22(25)5-2)17-20-28-23(26)6-3;/h5-6,21,24H,2-4,7-20H2,1H3;1H.
What are the key properties of 1,5-di(prop-2-enoyloxy)pentan-3-yl-dodecylazanium bromide?
1,5-di(prop-2-enoyloxy)pentan-3-yl-dodecylazanium bromide has a molecular weight of 476.50 g/mol, XLogP of 1.08, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-di(prop-2-enoyloxy)pentan-3-yl-dodecylazanium bromide is sourced from PubChem (CID 154701222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).