(1R,3S,4S,7S,8S,10R)-3-[(4-methoxyphenyl)methoxy]-8,10-dimethyl-1-(naphthalen-1-ylmethyl)-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide

C33H42BrNO2 — CID 53343380

IUPAC(1R,3S,4S,7S,8S,10R)-3-[(4-methoxyphenyl)methoxy]-8,10-dimethyl-1-(naphthalen-1-ylmethyl)-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide
SMILESCOc1ccc(CO[C@]2(C(C)C)C[N@+]3(Cc4cccc5ccccc45)C[C@@H](C)[C@@H]4CC[C@H]2[C@@]43C)cc1.[Br-]
InChIInChI=1S/C33H42NO2.BrH/c1-23(2)33(36-21-25-13-15-28(35-5)16-14-25)22-34(19-24(3)30-17-18-31(33)32(30,34)4)20-27-11-8-10-26-9-6-7-12-29(26)27;/h6-16,23-24,30-31H,17-22H2,1-5H3;1H/q+1;/p-1/t24-,30+,31+,32-,33+,34-;/m1./s1
InChIKeyZWHLOPJJFWGFRB-ASKAEJFUSA-M
MW564.61 g/mol
LogP4.23
Rot. Bonds7

About (1R,3S,4S,7S,8S,10R)-3-[(4-methoxyphenyl)methoxy]-8,10-dimethyl-1-(naphthalen-1-ylmethyl)-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide

(1R,3S,4S,7S,8S,10R)-3-[(4-methoxyphenyl)methoxy]-8,10-dimethyl-1-(naphthalen-1-ylmethyl)-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide (PubChem CID 53343380) has the molecular formula C33H42BrNO2 and a molecular weight of 564.61 g/mol. Its IUPAC name is (1R,3S,4S,7S,8S,10R)-3-[(4-methoxyphenyl)methoxy]-8,10-dimethyl-1-(naphthalen-1-ylmethyl)-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide.

Molecular Properties

Compound Name(1R,3S,4S,7S,8S,10R)-3-[(4-methoxyphenyl)methoxy]-8,10-dimethyl-1-(naphthalen-1-ylmethyl)-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide
PubChem CID53343380
Molecular FormulaC33H42BrNO2
Molecular Weight564.61 g/mol
Exact Mass563.24
IUPAC Name(1R,3S,4S,7S,8S,10R)-3-[(4-methoxyphenyl)methoxy]-8,10-dimethyl-1-(naphthalen-1-ylmethyl)-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide
SMILESCOc1ccc(CO[C@]2(C(C)C)C[N@+]3(Cc4cccc5ccccc45)C[C@@H](C)[C@@H]4CC[C@H]2[C@@]43C)cc1.[Br-]
InChIInChI=1S/C33H42NO2.BrH/c1-23(2)33(36-21-25-13-15-28(35-5)16-14-25)22-34(19-24(3)30-17-18-31(33)32(30,34)4)20-27-11-8-10-26-9-6-7-12-29(26)27;/h6-16,23-24,30-31H,17-22H2,1-5H3;1H/q+1;/p-1/t24-,30+,31+,32-,33+,34-;/m1./s1
InChIKeyZWHLOPJJFWGFRB-ASKAEJFUSA-M
XLogP4.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-3-[(4-methoxyphenyl)methoxy]-8,10-dimethyl-1-(naphthalen-1-ylmethyl)-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide?
The IUPAC name of (1R,3S,4S,7S,8S,10R)-3-[(4-methoxyphenyl)methoxy]-8,10-dimethyl-1-(naphthalen-1-ylmethyl)-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide (CID 53343380) is (1R,3S,4S,7S,8S,10R)-3-[(4-methoxyphenyl)methoxy]-8,10-dimethyl-1-(naphthalen-1-ylmethyl)-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)-3-[(4-methoxyphenyl)methoxy]-8,10-dimethyl-1-(naphthalen-1-ylmethyl)-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide?
The canonical SMILES for (1R,3S,4S,7S,8S,10R)-3-[(4-methoxyphenyl)methoxy]-8,10-dimethyl-1-(naphthalen-1-ylmethyl)-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide is COc1ccc(CO[C@]2(C(C)C)C[N@+]3(Cc4cccc5ccccc45)C[C@@H](C)[C@@H]4CC[C@H]2[C@@]43C)cc1.[Br-].
What is the InChIKey of (1R,3S,4S,7S,8S,10R)-3-[(4-methoxyphenyl)methoxy]-8,10-dimethyl-1-(naphthalen-1-ylmethyl)-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide?
The InChIKey is ZWHLOPJJFWGFRB-ASKAEJFUSA-M. The full InChI is InChI=1S/C33H42NO2.BrH/c1-23(2)33(36-21-25-13-15-28(35-5)16-14-25)22-34(19-24(3)30-17-18-31(33)32(30,34)4)20-27-11-8-10-26-9-6-7-12-29(26)27;/h6-16,23-24,30-31H,17-22H2,1-5H3;1H/q+1;/p-1/t24-,30+,31+,32-,33+,34-;/m1./s1.
What are the key properties of (1R,3S,4S,7S,8S,10R)-3-[(4-methoxyphenyl)methoxy]-8,10-dimethyl-1-(naphthalen-1-ylmethyl)-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide?
(1R,3S,4S,7S,8S,10R)-3-[(4-methoxyphenyl)methoxy]-8,10-dimethyl-1-(naphthalen-1-ylmethyl)-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide has a molecular weight of 564.61 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,7S,8S,10R)-3-[(4-methoxyphenyl)methoxy]-8,10-dimethyl-1-(naphthalen-1-ylmethyl)-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide is sourced from PubChem (CID 53343380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).