(5R)-4-benzyl-12-(methoxymethyl)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

C23H27N2O+ — CID 7047484

IUPAC(5R)-4-benzyl-12-(methoxymethyl)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESCOCc1ccc2c(c1)c1c3n2CC[NH+](Cc2ccccc2)[C@@H]3CCC1
InChIInChI=1S/C23H26N2O/c1-26-16-18-10-11-21-20(14-18)19-8-5-9-22-23(19)25(21)13-12-24(22)15-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,22H,5,8-9,12-13,15-16H2,1H3/p+1/t22-/m1/s1
InChIKeyXXNVNCLJWPPPSH-JOCHJYFZSA-O
MW347.48 g/mol
LogP3.26
Rot. Bonds4

About (5R)-4-benzyl-12-(methoxymethyl)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

(5R)-4-benzyl-12-(methoxymethyl)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (PubChem CID 7047484) has the molecular formula C23H27N2O+ and a molecular weight of 347.48 g/mol. Its IUPAC name is (5R)-4-benzyl-12-(methoxymethyl)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.

Molecular Properties

Compound Name(5R)-4-benzyl-12-(methoxymethyl)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
PubChem CID7047484
Molecular FormulaC23H27N2O+
Molecular Weight347.48 g/mol
Exact Mass347.21
IUPAC Name(5R)-4-benzyl-12-(methoxymethyl)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESCOCc1ccc2c(c1)c1c3n2CC[NH+](Cc2ccccc2)[C@@H]3CCC1
InChIInChI=1S/C23H26N2O/c1-26-16-18-10-11-21-20(14-18)19-8-5-9-22-23(19)25(21)13-12-24(22)15-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,22H,5,8-9,12-13,15-16H2,1H3/p+1/t22-/m1/s1
InChIKeyXXNVNCLJWPPPSH-JOCHJYFZSA-O
XLogP3.26
TPSA18.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-4-benzyl-12-(methoxymethyl)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The IUPAC name of (5R)-4-benzyl-12-(methoxymethyl)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (CID 7047484) is (5R)-4-benzyl-12-(methoxymethyl)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.
What is the SMILES notation for (5R)-4-benzyl-12-(methoxymethyl)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The canonical SMILES for (5R)-4-benzyl-12-(methoxymethyl)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is COCc1ccc2c(c1)c1c3n2CC[NH+](Cc2ccccc2)[C@@H]3CCC1.
What is the InChIKey of (5R)-4-benzyl-12-(methoxymethyl)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The InChIKey is XXNVNCLJWPPPSH-JOCHJYFZSA-O. The full InChI is InChI=1S/C23H26N2O/c1-26-16-18-10-11-21-20(14-18)19-8-5-9-22-23(19)25(21)13-12-24(22)15-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,22H,5,8-9,12-13,15-16H2,1H3/p+1/t22-/m1/s1.
What are the key properties of (5R)-4-benzyl-12-(methoxymethyl)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
(5R)-4-benzyl-12-(methoxymethyl)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene has a molecular weight of 347.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-benzyl-12-(methoxymethyl)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is sourced from PubChem (CID 7047484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).