2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide

C22H30Br2N2 — CID 131883166

IUPAC2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
SMILESBr.Br.c1ccc2c(c1)CCN(CCCCN1CCc3ccccc3C1)C2
InChIInChI=1S/C22H28N2.2BrH/c1-3-9-21-17-23(15-11-19(21)7-1)13-5-6-14-24-16-12-20-8-2-4-10-22(20)18-24;;/h1-4,7-10H,5-6,11-18H2;2*1H
InChIKeyKUFJPMVITBYHJG-UHFFFAOYSA-N
MW482.30 g/mol
LogP5.04
Rot. Bonds5

About 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide (PubChem CID 131883166) has the molecular formula C22H30Br2N2 and a molecular weight of 482.30 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
PubChem CID131883166
Molecular FormulaC22H30Br2N2
Molecular Weight482.30 g/mol
Exact Mass480.08
IUPAC Name2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
SMILESBr.Br.c1ccc2c(c1)CCN(CCCCN1CCc3ccccc3C1)C2
InChIInChI=1S/C22H28N2.2BrH/c1-3-9-21-17-23(15-11-19(21)7-1)13-5-6-14-24-16-12-20-8-2-4-10-22(20)18-24;;/h1-4,7-10H,5-6,11-18H2;2*1H
InChIKeyKUFJPMVITBYHJG-UHFFFAOYSA-N
XLogP5.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.30
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide with MolForge

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Related Compounds

2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
CID 68962885
2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile
CID 60684058
4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride
CID 39255656
2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline
CID 59001097
2-(3-isocyanopropyl)-3,4-dihydro-1H-isoquinoline
CID 3340858
6-(3,4-dihydro-1H-isoquinolin-2-yl)hexanamide;hydrochloride
CID 21092218
2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione
CID 71606440
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline
CID 28721045
3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride
CID 99110095

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide (CID 131883166) is 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide is Br.Br.c1ccc2c(c1)CCN(CCCCN1CCc3ccccc3C1)C2.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide?
The InChIKey is KUFJPMVITBYHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2.2BrH/c1-3-9-21-17-23(15-11-19(21)7-1)13-5-6-14-24-16-12-20-8-2-4-10-22(20)18-24;;/h1-4,7-10H,5-6,11-18H2;2*1H.
What are the key properties of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide?
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide has a molecular weight of 482.30 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide is sourced from PubChem (CID 131883166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).