3-(dimethylamino)propyl 9H-xanthene-9-carboxylate;hydrochloride

C19H22ClNO3 — CID 6602790

IUPAC3-(dimethylamino)propyl 9H-xanthene-9-carboxylate;hydrochloride
SMILESCN(C)CCCOC(=O)C1c2ccccc2Oc2ccccc21.Cl
InChIInChI=1S/C19H21NO3.ClH/c1-20(2)12-7-13-22-19(21)18-14-8-3-5-10-16(14)23-17-11-6-4-9-15(17)18;/h3-6,8-11,18H,7,12-13H2,1-2H3;1H
InChIKeyUROUUYHTPCAHJN-UHFFFAOYSA-N
MW347.84 g/mol
LogP3.84
Rot. Bonds5

About 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate;hydrochloride

3-(dimethylamino)propyl 9H-xanthene-9-carboxylate;hydrochloride (PubChem CID 6602790) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate;hydrochloride.

Molecular Properties

Compound Name3-(dimethylamino)propyl 9H-xanthene-9-carboxylate;hydrochloride
PubChem CID6602790
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name3-(dimethylamino)propyl 9H-xanthene-9-carboxylate;hydrochloride
SMILESCN(C)CCCOC(=O)C1c2ccccc2Oc2ccccc21.Cl
InChIInChI=1S/C19H21NO3.ClH/c1-20(2)12-7-13-22-19(21)18-14-8-3-5-10-16(14)23-17-11-6-4-9-15(17)18;/h3-6,8-11,18H,7,12-13H2,1-2H3;1H
InChIKeyUROUUYHTPCAHJN-UHFFFAOYSA-N
XLogP3.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate;hydrochloride?
The IUPAC name of 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate;hydrochloride (CID 6602790) is 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate;hydrochloride.
What is the SMILES notation for 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate;hydrochloride?
The canonical SMILES for 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate;hydrochloride is CN(C)CCCOC(=O)C1c2ccccc2Oc2ccccc21.Cl.
What is the InChIKey of 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate;hydrochloride?
The InChIKey is UROUUYHTPCAHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3.ClH/c1-20(2)12-7-13-22-19(21)18-14-8-3-5-10-16(14)23-17-11-6-4-9-15(17)18;/h3-6,8-11,18H,7,12-13H2,1-2H3;1H.
What are the key properties of 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate;hydrochloride?
3-(dimethylamino)propyl 9H-xanthene-9-carboxylate;hydrochloride has a molecular weight of 347.84 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate;hydrochloride is sourced from PubChem (CID 6602790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).