2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride

C25H35ClN4O2 — CID 172857623

IUPAC2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride
SMILESCCCCCCCN1C(=O)c2cccc3c(N4CCN(CC[NH3+])CC4)ccc(c23)C1=O.[Cl-]
InChIInChI=1S/C25H34N4O2.ClH/c1-2-3-4-5-6-13-29-24(30)20-9-7-8-19-22(11-10-21(23(19)20)25(29)31)28-17-15-27(14-12-26)16-18-28;/h7-11H,2-6,12-18,26H2,1H3;1H
InChIKeyYXTIZSQCXWNOEG-UHFFFAOYSA-N
MW459.03 g/mol
LogP-0.23
Rot. Bonds9

About 2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride

2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride (PubChem CID 172857623) has the molecular formula C25H35ClN4O2 and a molecular weight of 459.03 g/mol. Its IUPAC name is 2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride.

Molecular Properties

Compound Name2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride
PubChem CID172857623
Molecular FormulaC25H35ClN4O2
Molecular Weight459.03 g/mol
Exact Mass458.24
IUPAC Name2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride
SMILESCCCCCCCN1C(=O)c2cccc3c(N4CCN(CC[NH3+])CC4)ccc(c23)C1=O.[Cl-]
InChIInChI=1S/C25H34N4O2.ClH/c1-2-3-4-5-6-13-29-24(30)20-9-7-8-19-22(11-10-21(23(19)20)25(29)31)28-17-15-27(14-12-26)16-18-28;/h7-11H,2-6,12-18,26H2,1H3;1H
InChIKeyYXTIZSQCXWNOEG-UHFFFAOYSA-N
XLogP-0.23
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.03
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride with MolForge

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Related Compounds

2-butyl-6-[4-[10-[10-[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]decyldisulfanyl]decyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
CID 102142575
6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione
CID 102440122
6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 100939132
1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one
CID 10065681
2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3392794
2-butyl-6-[4-[[4-[14-[4-[[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]methyl]phenyl]-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]methyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
CID 101487973
6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 171716666
5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102021514
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3495785
2,2-dibutyl-5-(4-pentyl-1,4-diazepan-1-yl)acenaphthylen-1-one
CID 18757976
2-(2-phenylethyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 15374734
2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate
CID 71554829

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride?
The IUPAC name of 2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride (CID 172857623) is 2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride.
What is the SMILES notation for 2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride?
The canonical SMILES for 2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride is CCCCCCCN1C(=O)c2cccc3c(N4CCN(CC[NH3+])CC4)ccc(c23)C1=O.[Cl-].
What is the InChIKey of 2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride?
The InChIKey is YXTIZSQCXWNOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2.ClH/c1-2-3-4-5-6-13-29-24(30)20-9-7-8-19-22(11-10-21(23(19)20)25(29)31)28-17-15-27(14-12-26)16-18-28;/h7-11H,2-6,12-18,26H2,1H3;1H.
What are the key properties of 2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride?
2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride has a molecular weight of 459.03 g/mol, XLogP of -0.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride is sourced from PubChem (CID 172857623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).