2-[3-[1-(2-methylprop-2-enyl)pyrrolidin-1-ium-1-yl]-1-phenylpropyl]phenol bromide

C23H30BrNO — CID 11429958

IUPAC2-[3-[1-(2-methylprop-2-enyl)pyrrolidin-1-ium-1-yl]-1-phenylpropyl]phenol bromide
SMILESC=C(C)C[N+]1(CCC(c2ccccc2)c2ccccc2O)CCCC1.[Br-]
InChIInChI=1S/C23H29NO.BrH/c1-19(2)18-24(15-8-9-16-24)17-14-21(20-10-4-3-5-11-20)22-12-6-7-13-23(22)25;/h3-7,10-13,21H,1,8-9,14-18H2,2H3;1H
InChIKeyYJEMHSIZYCXLJO-UHFFFAOYSA-N
MW416.40 g/mol
LogP2.10
Rot. Bonds7

About 2-[3-[1-(2-methylprop-2-enyl)pyrrolidin-1-ium-1-yl]-1-phenylpropyl]phenol bromide

2-[3-[1-(2-methylprop-2-enyl)pyrrolidin-1-ium-1-yl]-1-phenylpropyl]phenol bromide (PubChem CID 11429958) has the molecular formula C23H30BrNO and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-[3-[1-(2-methylprop-2-enyl)pyrrolidin-1-ium-1-yl]-1-phenylpropyl]phenol bromide.

Molecular Properties

Compound Name2-[3-[1-(2-methylprop-2-enyl)pyrrolidin-1-ium-1-yl]-1-phenylpropyl]phenol bromide
PubChem CID11429958
Molecular FormulaC23H30BrNO
Molecular Weight416.40 g/mol
Exact Mass415.15
IUPAC Name2-[3-[1-(2-methylprop-2-enyl)pyrrolidin-1-ium-1-yl]-1-phenylpropyl]phenol bromide
SMILESC=C(C)C[N+]1(CCC(c2ccccc2)c2ccccc2O)CCCC1.[Br-]
InChIInChI=1S/C23H29NO.BrH/c1-19(2)18-24(15-8-9-16-24)17-14-21(20-10-4-3-5-11-20)22-12-6-7-13-23(22)25;/h3-7,10-13,21H,1,8-9,14-18H2,2H3;1H
InChIKeyYJEMHSIZYCXLJO-UHFFFAOYSA-N
XLogP2.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[3-[1-(2-methylprop-2-enyl)pyrrolidin-1-ium-1-yl]-1-phenylpropyl]phenol bromide?
The IUPAC name of 2-[3-[1-(2-methylprop-2-enyl)pyrrolidin-1-ium-1-yl]-1-phenylpropyl]phenol bromide (CID 11429958) is 2-[3-[1-(2-methylprop-2-enyl)pyrrolidin-1-ium-1-yl]-1-phenylpropyl]phenol bromide.
What is the SMILES notation for 2-[3-[1-(2-methylprop-2-enyl)pyrrolidin-1-ium-1-yl]-1-phenylpropyl]phenol bromide?
The canonical SMILES for 2-[3-[1-(2-methylprop-2-enyl)pyrrolidin-1-ium-1-yl]-1-phenylpropyl]phenol bromide is C=C(C)C[N+]1(CCC(c2ccccc2)c2ccccc2O)CCCC1.[Br-].
What is the InChIKey of 2-[3-[1-(2-methylprop-2-enyl)pyrrolidin-1-ium-1-yl]-1-phenylpropyl]phenol bromide?
The InChIKey is YJEMHSIZYCXLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO.BrH/c1-19(2)18-24(15-8-9-16-24)17-14-21(20-10-4-3-5-11-20)22-12-6-7-13-23(22)25;/h3-7,10-13,21H,1,8-9,14-18H2,2H3;1H.
What are the key properties of 2-[3-[1-(2-methylprop-2-enyl)pyrrolidin-1-ium-1-yl]-1-phenylpropyl]phenol bromide?
2-[3-[1-(2-methylprop-2-enyl)pyrrolidin-1-ium-1-yl]-1-phenylpropyl]phenol bromide has a molecular weight of 416.40 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2-methylprop-2-enyl)pyrrolidin-1-ium-1-yl]-1-phenylpropyl]phenol bromide is sourced from PubChem (CID 11429958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).