(1R,5S)-6-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane

C19H29BrNO2+ — CID 6982948

IUPAC(1R,5S)-6-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane
SMILESCOc1cc(OC)c(C[NH+]2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)cc1Br
InChIInChI=1S/C19H28BrNO2/c1-18(2)8-14-9-19(3,11-18)12-21(14)10-13-6-15(20)17(23-5)7-16(13)22-4/h6-7,14H,8-12H2,1-5H3/p+1/t14-,19-/m0/s1
InChIKeyNZPJPQOLZMOUMZ-LIRRHRJNSA-O
MW383.35 g/mol
LogP3.45
Rot. Bonds4

About (1R,5S)-6-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane

(1R,5S)-6-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane (PubChem CID 6982948) has the molecular formula C19H29BrNO2+ and a molecular weight of 383.35 g/mol. Its IUPAC name is (1R,5S)-6-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-6-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane
PubChem CID6982948
Molecular FormulaC19H29BrNO2+
Molecular Weight383.35 g/mol
Exact Mass382.14
IUPAC Name(1R,5S)-6-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane
SMILESCOc1cc(OC)c(C[NH+]2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)cc1Br
InChIInChI=1S/C19H28BrNO2/c1-18(2)8-14-9-19(3,11-18)12-21(14)10-13-6-15(20)17(23-5)7-16(13)22-4/h6-7,14H,8-12H2,1-5H3/p+1/t14-,19-/m0/s1
InChIKeyNZPJPQOLZMOUMZ-LIRRHRJNSA-O
XLogP3.45
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5S)-6-[(2-methoxynaphthalen-1-yl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane
CID 7074561
5-chloro-8-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one
CID 11891394
6-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one
CID 11861141
1-bromo-5-ethyl-2,4-dimethoxybenzene
CID 58764118
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine
CID 791926
6-(dimethylamino)-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one
CID 3391700
4-(5-bromo-2-ethoxy-4-methoxyphenyl)piperidine
CID 117499628
1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7060329
1-[(3-bromo-4-methoxyphenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol
CID 63409095
2-(2,4-dibromo-5-methoxyphenyl)azetidine
CID 130043119
1-[[5-bromo-4-methoxy-2-(methoxymethyl)phenyl]methyl]cyclopropan-1-amine
CID 117483540
1-bromo-4-(iodomethyl)-2,5-dimethoxybenzene
CID 64787018

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-6-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane (CID 6982948) is (1R,5S)-6-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-6-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-6-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane is COc1cc(OC)c(C[NH+]2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)cc1Br.
What is the InChIKey of (1R,5S)-6-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane?
The InChIKey is NZPJPQOLZMOUMZ-LIRRHRJNSA-O. The full InChI is InChI=1S/C19H28BrNO2/c1-18(2)8-14-9-19(3,11-18)12-21(14)10-13-6-15(20)17(23-5)7-16(13)22-4/h6-7,14H,8-12H2,1-5H3/p+1/t14-,19-/m0/s1.
What are the key properties of (1R,5S)-6-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane?
(1R,5S)-6-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane has a molecular weight of 383.35 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 6982948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).