4-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde

C20H27N4O3+ — CID 57340844

IUPAC4-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCc1cn(C2C[C@H]3CC[C@@H](C2)[N+]3(C)C)nn1
InChIInChI=1S/C20H27N4O3/c1-24(2)17-5-6-18(24)10-16(9-17)23-11-15(21-22-23)13-27-19-7-4-14(12-25)8-20(19)26-3/h4,7-8,11-12,16-18H,5-6,9-10,13H2,1-3H3/q+1/t16?,17-,18+
InChIKeyDDSZFRTYTVXXJY-AYHJJNSGSA-N
MW371.46 g/mol
LogP2.62
Rot. Bonds6

About 4-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde

4-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde (PubChem CID 57340844) has the molecular formula C20H27N4O3+ and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde
PubChem CID57340844
Molecular FormulaC20H27N4O3+
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name4-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCc1cn(C2C[C@H]3CC[C@@H](C2)[N+]3(C)C)nn1
InChIInChI=1S/C20H27N4O3/c1-24(2)17-5-6-18(24)10-16(9-17)23-11-15(21-22-23)13-27-19-7-4-14(12-25)8-20(19)26-3/h4,7-8,11-12,16-18H,5-6,9-10,13H2,1-3H3/q+1/t16?,17-,18+
InChIKeyDDSZFRTYTVXXJY-AYHJJNSGSA-N
XLogP2.62
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde (CID 57340844) is 4-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCc1cn(C2C[C@H]3CC[C@@H](C2)[N+]3(C)C)nn1.
What is the InChIKey of 4-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde?
The InChIKey is DDSZFRTYTVXXJY-AYHJJNSGSA-N. The full InChI is InChI=1S/C20H27N4O3/c1-24(2)17-5-6-18(24)10-16(9-17)23-11-15(21-22-23)13-27-19-7-4-14(12-25)8-20(19)26-3/h4,7-8,11-12,16-18H,5-6,9-10,13H2,1-3H3/q+1/t16?,17-,18+.
What are the key properties of 4-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde?
4-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde has a molecular weight of 371.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 57340844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).