(1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-8,10-dimethyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide

C36H54BrNO — CID 53342976

IUPAC(1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-8,10-dimethyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide
SMILESCC(C)[C@@]1(OCc2ccccc2)C[N@+]2(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)C[C@@H](C)[C@@H]3CC[C@H]1[C@@]32C.[Br-]
InChIInChI=1S/C36H54NO.BrH/c1-25(2)36(38-23-27-14-12-11-13-15-27)24-37(21-26(3)31-16-17-32(36)35(31,37)10)22-28-18-29(33(4,5)6)20-30(19-28)34(7,8)9;/h11-15,18-20,25-26,31-32H,16-17,21-24H2,1-10H3;1H/q+1;/p-1/t26-,31+,32+,35-,36+,37-;/m1./s1
InChIKeyOAGYKLCFKWZWRF-VBMUCYGLSA-M
MW596.74 g/mol
LogP5.66
Rot. Bonds6

About (1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-8,10-dimethyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide

(1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-8,10-dimethyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide (PubChem CID 53342976) has the molecular formula C36H54BrNO and a molecular weight of 596.74 g/mol. Its IUPAC name is (1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-8,10-dimethyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide.

Molecular Properties

Compound Name(1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-8,10-dimethyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide
PubChem CID53342976
Molecular FormulaC36H54BrNO
Molecular Weight596.74 g/mol
Exact Mass595.34
IUPAC Name(1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-8,10-dimethyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide
SMILESCC(C)[C@@]1(OCc2ccccc2)C[N@+]2(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)C[C@@H](C)[C@@H]3CC[C@H]1[C@@]32C.[Br-]
InChIInChI=1S/C36H54NO.BrH/c1-25(2)36(38-23-27-14-12-11-13-15-27)24-37(21-26(3)31-16-17-32(36)35(31,37)10)22-28-18-29(33(4,5)6)20-30(19-28)34(7,8)9;/h11-15,18-20,25-26,31-32H,16-17,21-24H2,1-10H3;1H/q+1;/p-1/t26-,31+,32+,35-,36+,37-;/m1./s1
InChIKeyOAGYKLCFKWZWRF-VBMUCYGLSA-M
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-8,10-dimethyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide?
The IUPAC name of (1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-8,10-dimethyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide (CID 53342976) is (1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-8,10-dimethyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide.
What is the SMILES notation for (1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-8,10-dimethyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide?
The canonical SMILES for (1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-8,10-dimethyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide is CC(C)[C@@]1(OCc2ccccc2)C[N@+]2(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)C[C@@H](C)[C@@H]3CC[C@H]1[C@@]32C.[Br-].
What is the InChIKey of (1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-8,10-dimethyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide?
The InChIKey is OAGYKLCFKWZWRF-VBMUCYGLSA-M. The full InChI is InChI=1S/C36H54NO.BrH/c1-25(2)36(38-23-27-14-12-11-13-15-27)24-37(21-26(3)31-16-17-32(36)35(31,37)10)22-28-18-29(33(4,5)6)20-30(19-28)34(7,8)9;/h11-15,18-20,25-26,31-32H,16-17,21-24H2,1-10H3;1H/q+1;/p-1/t26-,31+,32+,35-,36+,37-;/m1./s1.
What are the key properties of (1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-8,10-dimethyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide?
(1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-8,10-dimethyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide has a molecular weight of 596.74 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-8,10-dimethyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide is sourced from PubChem (CID 53342976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).