6-bromo-1-deuterioisoquinolin-3-amine;1,6-dibromoisoquinolin-3-amine;iodomethane;methane;vanadium

C20H19Br3IN4V- — CID 158907985

IUPAC6-bromo-1-deuterioisoquinolin-3-amine;1,6-dibromoisoquinolin-3-amine;iodomethane;methane;vanadium
SMILESC.Nc1cc2cc(Br)ccc2c(Br)n1.[2H]c1nc(N)cc2cc(Br)ccc12.[CH2-]I.[V]
InChIInChI=1S/C9H6Br2N2.C9H7BrN2.CH2I.CH4.V/c10-6-1-2-7-5(3-6)4-8(12)13-9(7)11;10-8-2-1-6-5-12-9(11)4-7(6)3-8;1-2;;/h1-4H,(H2,12,13);1-5H,(H2,11,12);1H2;1H4;/q;;-1;;/i;5D;;;
InChIKeyQILMEPQRWYFGNY-KRFSOUSNSA-N
MW733.97 g/mol
LogP7.77
Rot. Bonds

About 6-bromo-1-deuterioisoquinolin-3-amine;1,6-dibromoisoquinolin-3-amine;iodomethane;methane;vanadium

6-bromo-1-deuterioisoquinolin-3-amine;1,6-dibromoisoquinolin-3-amine;iodomethane;methane;vanadium (PubChem CID 158907985) has the molecular formula C20H19Br3IN4V- and a molecular weight of 733.97 g/mol. Its IUPAC name is 6-bromo-1-deuterioisoquinolin-3-amine;1,6-dibromoisoquinolin-3-amine;iodomethane;methane;vanadium.

Molecular Properties

Compound Name6-bromo-1-deuterioisoquinolin-3-amine;1,6-dibromoisoquinolin-3-amine;iodomethane;methane;vanadium
PubChem CID158907985
Molecular FormulaC20H19Br3IN4V-
Molecular Weight733.97 g/mol
Exact Mass730.77
IUPAC Name6-bromo-1-deuterioisoquinolin-3-amine;1,6-dibromoisoquinolin-3-amine;iodomethane;methane;vanadium
SMILESC.Nc1cc2cc(Br)ccc2c(Br)n1.[2H]c1nc(N)cc2cc(Br)ccc12.[CH2-]I.[V]
InChIInChI=1S/C9H6Br2N2.C9H7BrN2.CH2I.CH4.V/c10-6-1-2-7-5(3-6)4-8(12)13-9(7)11;10-8-2-1-6-5-12-9(11)4-7(6)3-8;1-2;;/h1-4H,(H2,12,13);1-5H,(H2,11,12);1H2;1H4;/q;;-1;;/i;5D;;;
InChIKeyQILMEPQRWYFGNY-KRFSOUSNSA-N
XLogP7.77
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.97
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-bromo-1-deuterioisoquinolin-3-amine;1,6-dibromoisoquinolin-3-amine;iodomethane;methane;vanadium with MolForge

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Related Compounds

3-Amino-1-bromo-2,6-naphthyridine
CID 5043457
7-bromo-N-(3-bromophenyl)isoquinolin-1-amine
CID 46879685
7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine;dihydrochloride
CID 16680799
N-(4-Bromo-isoquinolin-1-yl)-guanidine
CID 44339232
N-(7-Bromo-isoquinolin-1-yl)-guanidine
CID 44339277
2-N,4-N-bis[2-(4-bromophenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 56675710
7-Bromoisoquinolin-1-amine
CID 22665734
1-Amino-6-bromoisoquinoline
CID 22607616
6-Bromoisoquinolin-3-Amine
CID 45789831
N-(5-Bromo-isoquinolin-1-yl)-guanidine
CID 44339233
N-(6-Bromo-isoquinolin-1-yl)-guanidine
CID 44339282
6-bromo-N-pyrimidin-4-ylisoquinolin-3-amine
CID 49831052

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-deuterioisoquinolin-3-amine;1,6-dibromoisoquinolin-3-amine;iodomethane;methane;vanadium?
The IUPAC name of 6-bromo-1-deuterioisoquinolin-3-amine;1,6-dibromoisoquinolin-3-amine;iodomethane;methane;vanadium (CID 158907985) is 6-bromo-1-deuterioisoquinolin-3-amine;1,6-dibromoisoquinolin-3-amine;iodomethane;methane;vanadium.
What is the SMILES notation for 6-bromo-1-deuterioisoquinolin-3-amine;1,6-dibromoisoquinolin-3-amine;iodomethane;methane;vanadium?
The canonical SMILES for 6-bromo-1-deuterioisoquinolin-3-amine;1,6-dibromoisoquinolin-3-amine;iodomethane;methane;vanadium is C.Nc1cc2cc(Br)ccc2c(Br)n1.[2H]c1nc(N)cc2cc(Br)ccc12.[CH2-]I.[V].
What is the InChIKey of 6-bromo-1-deuterioisoquinolin-3-amine;1,6-dibromoisoquinolin-3-amine;iodomethane;methane;vanadium?
The InChIKey is QILMEPQRWYFGNY-KRFSOUSNSA-N. The full InChI is InChI=1S/C9H6Br2N2.C9H7BrN2.CH2I.CH4.V/c10-6-1-2-7-5(3-6)4-8(12)13-9(7)11;10-8-2-1-6-5-12-9(11)4-7(6)3-8;1-2;;/h1-4H,(H2,12,13);1-5H,(H2,11,12);1H2;1H4;/q;;-1;;/i;5D;;;.
What are the key properties of 6-bromo-1-deuterioisoquinolin-3-amine;1,6-dibromoisoquinolin-3-amine;iodomethane;methane;vanadium?
6-bromo-1-deuterioisoquinolin-3-amine;1,6-dibromoisoquinolin-3-amine;iodomethane;methane;vanadium has a molecular weight of 733.97 g/mol, XLogP of 7.77, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-deuterioisoquinolin-3-amine;1,6-dibromoisoquinolin-3-amine;iodomethane;methane;vanadium is sourced from PubChem (CID 158907985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).