hexyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride

C23H29ClN2O4 — CID 171342308

IUPAChexyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride
SMILESCCCCCCOC(=O)c1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O.Cl
InChIInChI=1S/C23H28N2O4.ClH/c1-4-5-6-7-15-29-23(28)17-11-12-19-20-16(17)9-8-10-18(20)21(26)25(22(19)27)14-13-24(2)3;/h8-12H,4-7,13-15H2,1-3H3;1H
InChIKeyCJWXUJZGZCCIEA-UHFFFAOYSA-N
MW432.95 g/mol
LogP4.16
Rot. Bonds9

About hexyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride

hexyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride (PubChem CID 171342308) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is hexyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride.

Molecular Properties

Compound Namehexyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride
PubChem CID171342308
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC Namehexyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride
SMILESCCCCCCOC(=O)c1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O.Cl
InChIInChI=1S/C23H28N2O4.ClH/c1-4-5-6-7-15-29-23(28)17-11-12-19-20-16(17)9-8-10-18(20)21(26)25(22(19)27)14-13-24(2)3;/h8-12H,4-7,13-15H2,1-3H3;1H
InChIKeyCJWXUJZGZCCIEA-UHFFFAOYSA-N
XLogP4.16
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride?
The IUPAC name of hexyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride (CID 171342308) is hexyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride.
What is the SMILES notation for hexyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride?
The canonical SMILES for hexyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride is CCCCCCOC(=O)c1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O.Cl.
What is the InChIKey of hexyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride?
The InChIKey is CJWXUJZGZCCIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4.ClH/c1-4-5-6-7-15-29-23(28)17-11-12-19-20-16(17)9-8-10-18(20)21(26)25(22(19)27)14-13-24(2)3;/h8-12H,4-7,13-15H2,1-3H3;1H.
What are the key properties of hexyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride?
hexyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride has a molecular weight of 432.95 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride is sourced from PubChem (CID 171342308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).