2-(4-methoxyphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-ol

C21H34N2O2+2 — CID 7438096

IUPAC2-(4-methoxyphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-ol
SMILESCCCC12C[NH+]3CC(CCC)(C[NH+](C1)C3c1ccc(OC)cc1)C2O
InChIInChI=1S/C21H32N2O2/c1-4-10-20-12-22-14-21(11-5-2,19(20)24)15-23(13-20)18(22)16-6-8-17(25-3)9-7-16/h6-9,18-19,24H,4-5,10-15H2,1-3H3/p+2
InChIKeyWWKZDAPQROXJPN-UHFFFAOYSA-P
MW346.51 g/mol
LogP0.44
Rot. Bonds6

About 2-(4-methoxyphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-ol

2-(4-methoxyphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-ol (PubChem CID 7438096) has the molecular formula C21H34N2O2+2 and a molecular weight of 346.51 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-ol.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-ol
PubChem CID7438096
Molecular FormulaC21H34N2O2+2
Molecular Weight346.51 g/mol
Exact Mass346.26
IUPAC Name2-(4-methoxyphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-ol
SMILESCCCC12C[NH+]3CC(CCC)(C[NH+](C1)C3c1ccc(OC)cc1)C2O
InChIInChI=1S/C21H32N2O2/c1-4-10-20-12-22-14-21(11-5-2,19(20)24)15-23(13-20)18(22)16-6-8-17(25-3)9-7-16/h6-9,18-19,24H,4-5,10-15H2,1-3H3/p+2
InChIKeyWWKZDAPQROXJPN-UHFFFAOYSA-P
XLogP0.44
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-ol?
The IUPAC name of 2-(4-methoxyphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-ol (CID 7438096) is 2-(4-methoxyphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-ol.
What is the SMILES notation for 2-(4-methoxyphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-ol?
The canonical SMILES for 2-(4-methoxyphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-ol is CCCC12C[NH+]3CC(CCC)(C[NH+](C1)C3c1ccc(OC)cc1)C2O.
What is the InChIKey of 2-(4-methoxyphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-ol?
The InChIKey is WWKZDAPQROXJPN-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H32N2O2/c1-4-10-20-12-22-14-21(11-5-2,19(20)24)15-23(13-20)18(22)16-6-8-17(25-3)9-7-16/h6-9,18-19,24H,4-5,10-15H2,1-3H3/p+2.
What are the key properties of 2-(4-methoxyphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-ol?
2-(4-methoxyphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-ol has a molecular weight of 346.51 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-ol is sourced from PubChem (CID 7438096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).