3-bromo-5-(2-methylpropyl)pyridine;5-bromopyridin-3-amine;1-iodopropane;methanol;propan-2-one;vanadium

C21H33Br2IN3O2V- — CID 158813640

IUPAC3-bromo-5-(2-methylpropyl)pyridine;5-bromopyridin-3-amine;1-iodopropane;methanol;propan-2-one;vanadium
SMILESCC(C)=O.CC(C)Cc1cncc(Br)c1.CC[CH-]I.CO.Nc1cncc(Br)c1.[V]
InChIInChI=1S/C9H12BrN.C5H5BrN2.C3H6I.C3H6O.CH4O.V/c1-7(2)3-8-4-9(10)6-11-5-8;6-4-1-5(7)3-8-2-4;1-2-3-4;1-3(2)4;1-2;/h4-7H,3H2,1-2H3;1-3H,7H2;3H,2H2,1H3;1-2H3;2H,1H3;/q;;-1;;;
InChIKeyJLBGVGFJRWNCMA-UHFFFAOYSA-N
MW697.17 g/mol
LogP6.66
Rot. Bonds3

About 3-bromo-5-(2-methylpropyl)pyridine;5-bromopyridin-3-amine;1-iodopropane;methanol;propan-2-one;vanadium

3-bromo-5-(2-methylpropyl)pyridine;5-bromopyridin-3-amine;1-iodopropane;methanol;propan-2-one;vanadium (PubChem CID 158813640) has the molecular formula C21H33Br2IN3O2V- and a molecular weight of 697.17 g/mol. Its IUPAC name is 3-bromo-5-(2-methylpropyl)pyridine;5-bromopyridin-3-amine;1-iodopropane;methanol;propan-2-one;vanadium.

Molecular Properties

Compound Name3-bromo-5-(2-methylpropyl)pyridine;5-bromopyridin-3-amine;1-iodopropane;methanol;propan-2-one;vanadium
PubChem CID158813640
Molecular FormulaC21H33Br2IN3O2V-
Molecular Weight697.17 g/mol
Exact Mass694.94
IUPAC Name3-bromo-5-(2-methylpropyl)pyridine;5-bromopyridin-3-amine;1-iodopropane;methanol;propan-2-one;vanadium
SMILESCC(C)=O.CC(C)Cc1cncc(Br)c1.CC[CH-]I.CO.Nc1cncc(Br)c1.[V]
InChIInChI=1S/C9H12BrN.C5H5BrN2.C3H6I.C3H6O.CH4O.V/c1-7(2)3-8-4-9(10)6-11-5-8;6-4-1-5(7)3-8-2-4;1-2-3-4;1-3(2)4;1-2;/h4-7H,3H2,1-2H3;1-3H,7H2;3H,2H2,1H3;1-2H3;2H,1H3;/q;;-1;;;
InChIKeyJLBGVGFJRWNCMA-UHFFFAOYSA-N
XLogP6.66
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.17
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methylpropyl)pyridin-3-amine
CID 82417429
5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;carbanide;ethane;iodoethane;2-methylpropanoyl chloride;triiodovanadium
CID 159559590
5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-N,N-dimethylacetamide;1,1-diiodoethane;N,N-dimethylcarbamoyl chloride;ethane;iodoethane;methane
CID 160553854
2-amino-3-(5-amino-3-pyridinyl)propanoic acid
CID 55283262
5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;1-iodopropane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;vanadium
CID 159463934
5-bromopyridin-3-amine;formamide
CID 175312718
3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one
CID 116556893
3-(5-bromo-3-pyridinyl)-2-chloropropanamide
CID 130486994
2-amino-3-(5-bromo-3-pyridinyl)-N-(1-pyridin-4-ylethyl)propanamide
CID 166276302
1-(3-amino-5-bromophenyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116597271
1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol
CID 115833451
(2R)-3-(5-bromo-3-pyridinyl)-2-hydroxypropanoic acid
CID 124595657

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-methylpropyl)pyridine;5-bromopyridin-3-amine;1-iodopropane;methanol;propan-2-one;vanadium?
The IUPAC name of 3-bromo-5-(2-methylpropyl)pyridine;5-bromopyridin-3-amine;1-iodopropane;methanol;propan-2-one;vanadium (CID 158813640) is 3-bromo-5-(2-methylpropyl)pyridine;5-bromopyridin-3-amine;1-iodopropane;methanol;propan-2-one;vanadium.
What is the SMILES notation for 3-bromo-5-(2-methylpropyl)pyridine;5-bromopyridin-3-amine;1-iodopropane;methanol;propan-2-one;vanadium?
The canonical SMILES for 3-bromo-5-(2-methylpropyl)pyridine;5-bromopyridin-3-amine;1-iodopropane;methanol;propan-2-one;vanadium is CC(C)=O.CC(C)Cc1cncc(Br)c1.CC[CH-]I.CO.Nc1cncc(Br)c1.[V].
What is the InChIKey of 3-bromo-5-(2-methylpropyl)pyridine;5-bromopyridin-3-amine;1-iodopropane;methanol;propan-2-one;vanadium?
The InChIKey is JLBGVGFJRWNCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN.C5H5BrN2.C3H6I.C3H6O.CH4O.V/c1-7(2)3-8-4-9(10)6-11-5-8;6-4-1-5(7)3-8-2-4;1-2-3-4;1-3(2)4;1-2;/h4-7H,3H2,1-2H3;1-3H,7H2;3H,2H2,1H3;1-2H3;2H,1H3;/q;;-1;;;.
What are the key properties of 3-bromo-5-(2-methylpropyl)pyridine;5-bromopyridin-3-amine;1-iodopropane;methanol;propan-2-one;vanadium?
3-bromo-5-(2-methylpropyl)pyridine;5-bromopyridin-3-amine;1-iodopropane;methanol;propan-2-one;vanadium has a molecular weight of 697.17 g/mol, XLogP of 6.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-methylpropyl)pyridine;5-bromopyridin-3-amine;1-iodopropane;methanol;propan-2-one;vanadium is sourced from PubChem (CID 158813640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).