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

C31H45ClN2O4 — CID 171346829

IUPACtetradecyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O.Cl
InChIInChI=1S/C31H44N2O4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-37-31(36)25-19-20-27-28-24(25)17-16-18-26(28)29(34)33(30(27)35)22-21-32(2)3;/h16-20H,4-15,21-23H2,1-3H3;1H
InChIKeyIQQCDMSNEPDJOO-UHFFFAOYSA-N
MW545.16 g/mol
LogP7.28
Rot. Bonds17

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

tetradecyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride (PubChem CID 171346829) has the molecular formula C31H45ClN2O4 and a molecular weight of 545.16 g/mol. Its IUPAC name is tetradecyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride.

Molecular Properties

Compound Nametetradecyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride
PubChem CID171346829
Molecular FormulaC31H45ClN2O4
Molecular Weight545.16 g/mol
Exact Mass544.31
IUPAC Nametetradecyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O.Cl
InChIInChI=1S/C31H44N2O4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-37-31(36)25-19-20-27-28-24(25)17-16-18-26(28)29(34)33(30(27)35)22-21-32(2)3;/h16-20H,4-15,21-23H2,1-3H3;1H
InChIKeyIQQCDMSNEPDJOO-UHFFFAOYSA-N
XLogP7.28
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.16
LogP ≤ 57.28
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 tetradecyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride?
The IUPAC name of tetradecyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride (CID 171346829) is tetradecyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride.
What is the SMILES notation for tetradecyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride?
The canonical SMILES for tetradecyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride is CCCCCCCCCCCCCCOC(=O)c1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O.Cl.
What is the InChIKey of tetradecyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride?
The InChIKey is IQQCDMSNEPDJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-37-31(36)25-19-20-27-28-24(25)17-16-18-26(28)29(34)33(30(27)35)22-21-32(2)3;/h16-20H,4-15,21-23H2,1-3H3;1H.
What are the key properties of tetradecyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride?
tetradecyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride has a molecular weight of 545.16 g/mol, XLogP of 7.28, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride is sourced from PubChem (CID 171346829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).