4-[3-(4-bromophenyl)prop-2-ynyl]-4-prop-2-enylmorpholin-4-ium bromide

C16H19Br2NO — CID 139210706

IUPAC4-[3-(4-bromophenyl)prop-2-ynyl]-4-prop-2-enylmorpholin-4-ium bromide
SMILESC=CC[N+]1(CC#Cc2ccc(Br)cc2)CCOCC1.[Br-]
InChIInChI=1S/C16H19BrNO.BrH/c1-2-9-18(11-13-19-14-12-18)10-3-4-15-5-7-16(17)8-6-15;/h2,5-8H,1,9-14H2;1H/q+1;/p-1
InChIKeyDZWRPXZUQNKCCH-UHFFFAOYSA-M
MW401.14 g/mol
LogP-0.16
Rot. Bonds3

About 4-[3-(4-bromophenyl)prop-2-ynyl]-4-prop-2-enylmorpholin-4-ium bromide

4-[3-(4-bromophenyl)prop-2-ynyl]-4-prop-2-enylmorpholin-4-ium bromide (PubChem CID 139210706) has the molecular formula C16H19Br2NO and a molecular weight of 401.14 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)prop-2-ynyl]-4-prop-2-enylmorpholin-4-ium bromide.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)prop-2-ynyl]-4-prop-2-enylmorpholin-4-ium bromide
PubChem CID139210706
Molecular FormulaC16H19Br2NO
Molecular Weight401.14 g/mol
Exact Mass398.98
IUPAC Name4-[3-(4-bromophenyl)prop-2-ynyl]-4-prop-2-enylmorpholin-4-ium bromide
SMILESC=CC[N+]1(CC#Cc2ccc(Br)cc2)CCOCC1.[Br-]
InChIInChI=1S/C16H19BrNO.BrH/c1-2-9-18(11-13-19-14-12-18)10-3-4-15-5-7-16(17)8-6-15;/h2,5-8H,1,9-14H2;1H/q+1;/p-1
InChIKeyDZWRPXZUQNKCCH-UHFFFAOYSA-M
XLogP-0.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.14
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)prop-2-ynyl]-4-prop-2-enylmorpholin-4-ium bromide?
The IUPAC name of 4-[3-(4-bromophenyl)prop-2-ynyl]-4-prop-2-enylmorpholin-4-ium bromide (CID 139210706) is 4-[3-(4-bromophenyl)prop-2-ynyl]-4-prop-2-enylmorpholin-4-ium bromide.
What is the SMILES notation for 4-[3-(4-bromophenyl)prop-2-ynyl]-4-prop-2-enylmorpholin-4-ium bromide?
The canonical SMILES for 4-[3-(4-bromophenyl)prop-2-ynyl]-4-prop-2-enylmorpholin-4-ium bromide is C=CC[N+]1(CC#Cc2ccc(Br)cc2)CCOCC1.[Br-].
What is the InChIKey of 4-[3-(4-bromophenyl)prop-2-ynyl]-4-prop-2-enylmorpholin-4-ium bromide?
The InChIKey is DZWRPXZUQNKCCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19BrNO.BrH/c1-2-9-18(11-13-19-14-12-18)10-3-4-15-5-7-16(17)8-6-15;/h2,5-8H,1,9-14H2;1H/q+1;/p-1.
What are the key properties of 4-[3-(4-bromophenyl)prop-2-ynyl]-4-prop-2-enylmorpholin-4-ium bromide?
4-[3-(4-bromophenyl)prop-2-ynyl]-4-prop-2-enylmorpholin-4-ium bromide has a molecular weight of 401.14 g/mol, XLogP of -0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)prop-2-ynyl]-4-prop-2-enylmorpholin-4-ium bromide is sourced from PubChem (CID 139210706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).