2-(1-aminododecyl)-7-[3-(dimethylamino)propylimino]-3-hydroxybenzo[de]isoquinolin-1-one

C29H44N4O2 — CID 153494813

IUPAC2-(1-aminododecyl)-7-[3-(dimethylamino)propylimino]-3-hydroxybenzo[de]isoquinolin-1-one
SMILESCCCCCCCCCCCC(N)n1c(O)c2cccc3c2c(c1=O)C=C/C3=N\CCCN(C)C
InChIInChI=1S/C29H44N4O2/c1-4-5-6-7-8-9-10-11-12-17-26(30)33-28(34)23-16-13-15-22-25(31-20-14-21-32(2)3)19-18-24(27(22)23)29(33)35/h13,15-16,18-19,26,34H,4-12,14,17,20-21,30H2,1-3H3/b31-25+
InChIKeyGTJPTMRPCICILJ-QCKNELIISA-N
MW480.70 g/mol
LogP5.85
Rot. Bonds15

About 2-(1-aminododecyl)-7-[3-(dimethylamino)propylimino]-3-hydroxybenzo[de]isoquinolin-1-one

2-(1-aminododecyl)-7-[3-(dimethylamino)propylimino]-3-hydroxybenzo[de]isoquinolin-1-one (PubChem CID 153494813) has the molecular formula C29H44N4O2 and a molecular weight of 480.70 g/mol. Its IUPAC name is 2-(1-aminododecyl)-7-[3-(dimethylamino)propylimino]-3-hydroxybenzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name2-(1-aminododecyl)-7-[3-(dimethylamino)propylimino]-3-hydroxybenzo[de]isoquinolin-1-one
PubChem CID153494813
Molecular FormulaC29H44N4O2
Molecular Weight480.70 g/mol
Exact Mass480.35
IUPAC Name2-(1-aminododecyl)-7-[3-(dimethylamino)propylimino]-3-hydroxybenzo[de]isoquinolin-1-one
SMILESCCCCCCCCCCCC(N)n1c(O)c2cccc3c2c(c1=O)C=C/C3=N\CCCN(C)C
InChIInChI=1S/C29H44N4O2/c1-4-5-6-7-8-9-10-11-12-17-26(30)33-28(34)23-16-13-15-22-25(31-20-14-21-32(2)3)19-18-24(27(22)23)29(33)35/h13,15-16,18-19,26,34H,4-12,14,17,20-21,30H2,1-3H3/b31-25+
InChIKeyGTJPTMRPCICILJ-QCKNELIISA-N
XLogP5.85
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.70
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminododecyl)-7-[3-(dimethylamino)propylimino]-3-hydroxybenzo[de]isoquinolin-1-one?
The IUPAC name of 2-(1-aminododecyl)-7-[3-(dimethylamino)propylimino]-3-hydroxybenzo[de]isoquinolin-1-one (CID 153494813) is 2-(1-aminododecyl)-7-[3-(dimethylamino)propylimino]-3-hydroxybenzo[de]isoquinolin-1-one.
What is the SMILES notation for 2-(1-aminododecyl)-7-[3-(dimethylamino)propylimino]-3-hydroxybenzo[de]isoquinolin-1-one?
The canonical SMILES for 2-(1-aminododecyl)-7-[3-(dimethylamino)propylimino]-3-hydroxybenzo[de]isoquinolin-1-one is CCCCCCCCCCCC(N)n1c(O)c2cccc3c2c(c1=O)C=C/C3=N\CCCN(C)C.
What is the InChIKey of 2-(1-aminododecyl)-7-[3-(dimethylamino)propylimino]-3-hydroxybenzo[de]isoquinolin-1-one?
The InChIKey is GTJPTMRPCICILJ-QCKNELIISA-N. The full InChI is InChI=1S/C29H44N4O2/c1-4-5-6-7-8-9-10-11-12-17-26(30)33-28(34)23-16-13-15-22-25(31-20-14-21-32(2)3)19-18-24(27(22)23)29(33)35/h13,15-16,18-19,26,34H,4-12,14,17,20-21,30H2,1-3H3/b31-25+.
What are the key properties of 2-(1-aminododecyl)-7-[3-(dimethylamino)propylimino]-3-hydroxybenzo[de]isoquinolin-1-one?
2-(1-aminododecyl)-7-[3-(dimethylamino)propylimino]-3-hydroxybenzo[de]isoquinolin-1-one has a molecular weight of 480.70 g/mol, XLogP of 5.85, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminododecyl)-7-[3-(dimethylamino)propylimino]-3-hydroxybenzo[de]isoquinolin-1-one is sourced from PubChem (CID 153494813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).