1,1-diphenyl-5-[(1R,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol

C27H34NO+ — CID 50904244

IUPAC1,1-diphenyl-5-[(1R,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol
SMILESCC1(C)C[C@@H]2C[C@](C)(C[NH+]2CC#CCC(O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C27H33NO/c1-25(2)18-24-19-26(3,20-25)21-28(24)17-11-10-16-27(29,22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-9,12-15,24,29H,16-21H2,1-3H3/p+1/t24-,26+/m1/s1
InChIKeyPBANIAXWFLATDN-RSXGOPAZSA-O
MW388.58 g/mol
LogP3.80
Rot. Bonds4

About 1,1-diphenyl-5-[(1R,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol

1,1-diphenyl-5-[(1R,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol (PubChem CID 50904244) has the molecular formula C27H34NO+ and a molecular weight of 388.58 g/mol. Its IUPAC name is 1,1-diphenyl-5-[(1R,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol.

Molecular Properties

Compound Name1,1-diphenyl-5-[(1R,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol
PubChem CID50904244
Molecular FormulaC27H34NO+
Molecular Weight388.58 g/mol
Exact Mass388.26
IUPAC Name1,1-diphenyl-5-[(1R,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol
SMILESCC1(C)C[C@@H]2C[C@](C)(C[NH+]2CC#CCC(O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C27H33NO/c1-25(2)18-24-19-26(3,20-25)21-28(24)17-11-10-16-27(29,22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-9,12-15,24,29H,16-21H2,1-3H3/p+1/t24-,26+/m1/s1
InChIKeyPBANIAXWFLATDN-RSXGOPAZSA-O
XLogP3.80
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-diphenyl-5-[(1R,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol?
The IUPAC name of 1,1-diphenyl-5-[(1R,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol (CID 50904244) is 1,1-diphenyl-5-[(1R,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol.
What is the SMILES notation for 1,1-diphenyl-5-[(1R,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol?
The canonical SMILES for 1,1-diphenyl-5-[(1R,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol is CC1(C)C[C@@H]2C[C@](C)(C[NH+]2CC#CCC(O)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 1,1-diphenyl-5-[(1R,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol?
The InChIKey is PBANIAXWFLATDN-RSXGOPAZSA-O. The full InChI is InChI=1S/C27H33NO/c1-25(2)18-24-19-26(3,20-25)21-28(24)17-11-10-16-27(29,22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-9,12-15,24,29H,16-21H2,1-3H3/p+1/t24-,26+/m1/s1.
What are the key properties of 1,1-diphenyl-5-[(1R,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol?
1,1-diphenyl-5-[(1R,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol has a molecular weight of 388.58 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenyl-5-[(1R,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol is sourced from PubChem (CID 50904244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).