[6-(dipropylamino)-5-methyl-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(2,2-dimethylpropanoyloxy)benzoate;hydrochloride

C29H40ClNO4 — CID 67822825

IUPAC[6-(dipropylamino)-5-methyl-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(2,2-dimethylpropanoyloxy)benzoate;hydrochloride
SMILESCCCN(CCC)C1CCc2c(OC(=O)c3ccc(OC(=O)C(C)(C)C)cc3)cccc2C1C.Cl
InChIInChI=1S/C29H39NO4.ClH/c1-7-18-30(19-8-2)25-17-16-24-23(20(25)3)10-9-11-26(24)34-27(31)21-12-14-22(15-13-21)33-28(32)29(4,5)6;/h9-15,20,25H,7-8,16-19H2,1-6H3;1H
InChIKeyXKYZDLCLDOEFHI-UHFFFAOYSA-N
MW502.10 g/mol
LogP6.82
Rot. Bonds8

About [6-(dipropylamino)-5-methyl-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(2,2-dimethylpropanoyloxy)benzoate;hydrochloride

[6-(dipropylamino)-5-methyl-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(2,2-dimethylpropanoyloxy)benzoate;hydrochloride (PubChem CID 67822825) has the molecular formula C29H40ClNO4 and a molecular weight of 502.10 g/mol. Its IUPAC name is [6-(dipropylamino)-5-methyl-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(2,2-dimethylpropanoyloxy)benzoate;hydrochloride.

Molecular Properties

Compound Name[6-(dipropylamino)-5-methyl-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(2,2-dimethylpropanoyloxy)benzoate;hydrochloride
PubChem CID67822825
Molecular FormulaC29H40ClNO4
Molecular Weight502.10 g/mol
Exact Mass501.26
IUPAC Name[6-(dipropylamino)-5-methyl-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(2,2-dimethylpropanoyloxy)benzoate;hydrochloride
SMILESCCCN(CCC)C1CCc2c(OC(=O)c3ccc(OC(=O)C(C)(C)C)cc3)cccc2C1C.Cl
InChIInChI=1S/C29H39NO4.ClH/c1-7-18-30(19-8-2)25-17-16-24-23(20(25)3)10-9-11-26(24)34-27(31)21-12-14-22(15-13-21)33-28(32)29(4,5)6;/h9-15,20,25H,7-8,16-19H2,1-6H3;1H
InChIKeyXKYZDLCLDOEFHI-UHFFFAOYSA-N
XLogP6.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.10
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(dipropylamino)-5-methyl-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(2,2-dimethylpropanoyloxy)benzoate;hydrochloride?
The IUPAC name of [6-(dipropylamino)-5-methyl-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(2,2-dimethylpropanoyloxy)benzoate;hydrochloride (CID 67822825) is [6-(dipropylamino)-5-methyl-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(2,2-dimethylpropanoyloxy)benzoate;hydrochloride.
What is the SMILES notation for [6-(dipropylamino)-5-methyl-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(2,2-dimethylpropanoyloxy)benzoate;hydrochloride?
The canonical SMILES for [6-(dipropylamino)-5-methyl-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(2,2-dimethylpropanoyloxy)benzoate;hydrochloride is CCCN(CCC)C1CCc2c(OC(=O)c3ccc(OC(=O)C(C)(C)C)cc3)cccc2C1C.Cl.
What is the InChIKey of [6-(dipropylamino)-5-methyl-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(2,2-dimethylpropanoyloxy)benzoate;hydrochloride?
The InChIKey is XKYZDLCLDOEFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO4.ClH/c1-7-18-30(19-8-2)25-17-16-24-23(20(25)3)10-9-11-26(24)34-27(31)21-12-14-22(15-13-21)33-28(32)29(4,5)6;/h9-15,20,25H,7-8,16-19H2,1-6H3;1H.
What are the key properties of [6-(dipropylamino)-5-methyl-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(2,2-dimethylpropanoyloxy)benzoate;hydrochloride?
[6-(dipropylamino)-5-methyl-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(2,2-dimethylpropanoyloxy)benzoate;hydrochloride has a molecular weight of 502.10 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dipropylamino)-5-methyl-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(2,2-dimethylpropanoyloxy)benzoate;hydrochloride is sourced from PubChem (CID 67822825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).