4-oxo-N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]chromene-2-carboxamide;hydrochloride

C35H44ClN3O3 — CID 56954997

IUPAC4-oxo-N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]chromene-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C35H43N3O3.ClH/c39-31-25-33(41-32-22-14-11-19-28(31)32)35(40)37-24-16-8-6-4-2-1-3-5-7-15-23-36-34-26-17-9-12-20-29(26)38-30-21-13-10-18-27(30)34;/h9,11-12,14,17,19-20,22,25H,1-8,10,13,15-16,18,21,23-24H2,(H,36,38)(H,37,40);1H
InChIKeyCLFQLNIOGZUCPT-UHFFFAOYSA-N
MW590.21 g/mol
LogP8.38
Rot. Bonds15

About 4-oxo-N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]chromene-2-carboxamide;hydrochloride

4-oxo-N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]chromene-2-carboxamide;hydrochloride (PubChem CID 56954997) has the molecular formula C35H44ClN3O3 and a molecular weight of 590.21 g/mol. Its IUPAC name is 4-oxo-N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]chromene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-oxo-N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]chromene-2-carboxamide;hydrochloride
PubChem CID56954997
Molecular FormulaC35H44ClN3O3
Molecular Weight590.21 g/mol
Exact Mass589.31
IUPAC Name4-oxo-N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]chromene-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C35H43N3O3.ClH/c39-31-25-33(41-32-22-14-11-19-28(31)32)35(40)37-24-16-8-6-4-2-1-3-5-7-15-23-36-34-26-17-9-12-20-29(26)38-30-21-13-10-18-27(30)34;/h9,11-12,14,17,19-20,22,25H,1-8,10,13,15-16,18,21,23-24H2,(H,36,38)(H,37,40);1H
InChIKeyCLFQLNIOGZUCPT-UHFFFAOYSA-N
XLogP8.38
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.21
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-oxo-N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]chromene-2-carboxamide;hydrochloride?
The IUPAC name of 4-oxo-N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]chromene-2-carboxamide;hydrochloride (CID 56954997) is 4-oxo-N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]chromene-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-oxo-N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]chromene-2-carboxamide;hydrochloride?
The canonical SMILES for 4-oxo-N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]chromene-2-carboxamide;hydrochloride is Cl.O=C(NCCCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1.
What is the InChIKey of 4-oxo-N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]chromene-2-carboxamide;hydrochloride?
The InChIKey is CLFQLNIOGZUCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O3.ClH/c39-31-25-33(41-32-22-14-11-19-28(31)32)35(40)37-24-16-8-6-4-2-1-3-5-7-15-23-36-34-26-17-9-12-20-29(26)38-30-21-13-10-18-27(30)34;/h9,11-12,14,17,19-20,22,25H,1-8,10,13,15-16,18,21,23-24H2,(H,36,38)(H,37,40);1H.
What are the key properties of 4-oxo-N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]chromene-2-carboxamide;hydrochloride?
4-oxo-N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]chromene-2-carboxamide;hydrochloride has a molecular weight of 590.21 g/mol, XLogP of 8.38, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]chromene-2-carboxamide;hydrochloride is sourced from PubChem (CID 56954997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).