(1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-3,8,10-trimethyl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane

C34H50NO+ — CID 53342268

IUPAC(1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-3,8,10-trimethyl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane
SMILESC[C@@H]1C[N@@+]2(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)C[C@@](C)(OCc3ccccc3)[C@H]3CC[C@@H]1[C@]32C
InChIInChI=1S/C34H50NO/c1-24-20-35(21-26-17-27(31(2,3)4)19-28(18-26)32(5,6)7)23-33(8,30-16-15-29(24)34(30,35)9)36-22-25-13-11-10-12-14-25/h10-14,17-19,24,29-30H,15-16,20-23H2,1-9H3/q+1/t24-,29+,30-,33-,34-,35-/m1/s1
InChIKeySARZWPVRNVYNTB-JGAXBGIVSA-N
MW488.78 g/mol
LogP8.02
Rot. Bonds5

About (1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-3,8,10-trimethyl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane

(1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-3,8,10-trimethyl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane (PubChem CID 53342268) has the molecular formula C34H50NO+ and a molecular weight of 488.78 g/mol. Its IUPAC name is (1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-3,8,10-trimethyl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane.

Molecular Properties

Compound Name(1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-3,8,10-trimethyl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane
PubChem CID53342268
Molecular FormulaC34H50NO+
Molecular Weight488.78 g/mol
Exact Mass488.39
IUPAC Name(1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-3,8,10-trimethyl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane
SMILESC[C@@H]1C[N@@+]2(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)C[C@@](C)(OCc3ccccc3)[C@H]3CC[C@@H]1[C@]32C
InChIInChI=1S/C34H50NO/c1-24-20-35(21-26-17-27(31(2,3)4)19-28(18-26)32(5,6)7)23-33(8,30-16-15-29(24)34(30,35)9)36-22-25-13-11-10-12-14-25/h10-14,17-19,24,29-30H,15-16,20-23H2,1-9H3/q+1/t24-,29+,30-,33-,34-,35-/m1/s1
InChIKeySARZWPVRNVYNTB-JGAXBGIVSA-N
XLogP8.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.78
LogP ≤ 58.02
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]-3,8,10-trimethyl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane?
The IUPAC name of (1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-3,8,10-trimethyl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane (CID 53342268) is (1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-3,8,10-trimethyl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane.
What is the SMILES notation for (1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-3,8,10-trimethyl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane?
The canonical SMILES for (1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-3,8,10-trimethyl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane is C[C@@H]1C[N@@+]2(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)C[C@@](C)(OCc3ccccc3)[C@H]3CC[C@@H]1[C@]32C.
What is the InChIKey of (1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-3,8,10-trimethyl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane?
The InChIKey is SARZWPVRNVYNTB-JGAXBGIVSA-N. The full InChI is InChI=1S/C34H50NO/c1-24-20-35(21-26-17-27(31(2,3)4)19-28(18-26)32(5,6)7)23-33(8,30-16-15-29(24)34(30,35)9)36-22-25-13-11-10-12-14-25/h10-14,17-19,24,29-30H,15-16,20-23H2,1-9H3/q+1/t24-,29+,30-,33-,34-,35-/m1/s1.
What are the key properties of (1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-3,8,10-trimethyl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane?
(1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-3,8,10-trimethyl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane has a molecular weight of 488.78 g/mol, XLogP of 8.02, 5 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]-3,8,10-trimethyl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane is sourced from PubChem (CID 53342268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).