2-[4-[[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]ethyl-cyclohexyl-methyl-prop-2-enylazanium

C28H36BrN2O+ — CID 175268202

IUPAC2-[4-[[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]ethyl-cyclohexyl-methyl-prop-2-enylazanium
SMILESC=CC[N+](C)(CCc1ccc(CNC(=O)/C=C/c2cccc(Br)c2)cc1)C1CCCCC1
InChIInChI=1S/C28H35BrN2O/c1-3-19-31(2,27-10-5-4-6-11-27)20-18-23-12-14-25(15-13-23)22-30-28(32)17-16-24-8-7-9-26(29)21-24/h3,7-9,12-17,21,27H,1,4-6,10-11,18-20,22H2,2H3/p+1/b17-16+
InChIKeyAZFXBLVNKIRVLF-WUKNDPDISA-O
MW496.51 g/mol
LogP6.29
Rot. Bonds10

About 2-[4-[[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]ethyl-cyclohexyl-methyl-prop-2-enylazanium

2-[4-[[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]ethyl-cyclohexyl-methyl-prop-2-enylazanium (PubChem CID 175268202) has the molecular formula C28H36BrN2O+ and a molecular weight of 496.51 g/mol. Its IUPAC name is 2-[4-[[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]ethyl-cyclohexyl-methyl-prop-2-enylazanium.

Molecular Properties

Compound Name2-[4-[[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]ethyl-cyclohexyl-methyl-prop-2-enylazanium
PubChem CID175268202
Molecular FormulaC28H36BrN2O+
Molecular Weight496.51 g/mol
Exact Mass495.20
IUPAC Name2-[4-[[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]ethyl-cyclohexyl-methyl-prop-2-enylazanium
SMILESC=CC[N+](C)(CCc1ccc(CNC(=O)/C=C/c2cccc(Br)c2)cc1)C1CCCCC1
InChIInChI=1S/C28H35BrN2O/c1-3-19-31(2,27-10-5-4-6-11-27)20-18-23-12-14-25(15-13-23)22-30-28(32)17-16-24-8-7-9-26(29)21-24/h3,7-9,12-17,21,27H,1,4-6,10-11,18-20,22H2,2H3/p+1/b17-16+
InChIKeyAZFXBLVNKIRVLF-WUKNDPDISA-O
XLogP6.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]ethyl-cyclohexyl-methyl-prop-2-enylazanium?
The IUPAC name of 2-[4-[[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]ethyl-cyclohexyl-methyl-prop-2-enylazanium (CID 175268202) is 2-[4-[[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]ethyl-cyclohexyl-methyl-prop-2-enylazanium.
What is the SMILES notation for 2-[4-[[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]ethyl-cyclohexyl-methyl-prop-2-enylazanium?
The canonical SMILES for 2-[4-[[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]ethyl-cyclohexyl-methyl-prop-2-enylazanium is C=CC[N+](C)(CCc1ccc(CNC(=O)/C=C/c2cccc(Br)c2)cc1)C1CCCCC1.
What is the InChIKey of 2-[4-[[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]ethyl-cyclohexyl-methyl-prop-2-enylazanium?
The InChIKey is AZFXBLVNKIRVLF-WUKNDPDISA-O. The full InChI is InChI=1S/C28H35BrN2O/c1-3-19-31(2,27-10-5-4-6-11-27)20-18-23-12-14-25(15-13-23)22-30-28(32)17-16-24-8-7-9-26(29)21-24/h3,7-9,12-17,21,27H,1,4-6,10-11,18-20,22H2,2H3/p+1/b17-16+.
What are the key properties of 2-[4-[[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]ethyl-cyclohexyl-methyl-prop-2-enylazanium?
2-[4-[[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]ethyl-cyclohexyl-methyl-prop-2-enylazanium has a molecular weight of 496.51 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]ethyl-cyclohexyl-methyl-prop-2-enylazanium is sourced from PubChem (CID 175268202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).