(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide;hydrobromide

C9H18BrN3 — CID 122163422

IUPAC(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide;hydrobromide
SMILESBr.[H]/N=C(\N)N1CC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C9H17N3.BrH/c10-9(11)12-6-5-7-3-1-2-4-8(7)12;/h7-8H,1-6H2,(H3,10,11);1H/t7-,8-;/m0./s1
InChIKeyNCFUQWZYOTZJMJ-WSZWBAFRSA-N
MW248.17 g/mol
LogP1.72
Rot. Bonds

About (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide;hydrobromide

(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide;hydrobromide (PubChem CID 122163422) has the molecular formula C9H18BrN3 and a molecular weight of 248.17 g/mol. Its IUPAC name is (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide;hydrobromide.

Molecular Properties

Compound Name(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide;hydrobromide
PubChem CID122163422
Molecular FormulaC9H18BrN3
Molecular Weight248.17 g/mol
Exact Mass247.07
IUPAC Name(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide;hydrobromide
SMILESBr.[H]/N=C(\N)N1CC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C9H17N3.BrH/c10-9(11)12-6-5-7-3-1-2-4-8(7)12;/h7-8H,1-6H2,(H3,10,11);1H/t7-,8-;/m0./s1
InChIKeyNCFUQWZYOTZJMJ-WSZWBAFRSA-N
XLogP1.72
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide;hydrochloride
CID 122163365
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(phenyl)methanimine
CID 78967127
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanimidamide
CID 82750382
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(cyclopropyl)methanimine
CID 63175923
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-cyclopropylmethanimine
CID 102728778
(2R)-2-methylazetidine-1-carboximidamide
CID 146189041
(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride
CID 93494912
2-(hydroxymethyl)piperidine-1-carboximidamide
CID 121201331
(2S)-2-(hydroxymethyl)piperidine-1-carboximidamide
CID 129496372
[4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)cyclohexyl]-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone
CID 171722445
2-methylpyrrolidine-1-carboximidamide
CID 60974504
N'-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide
CID 78967114

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide;hydrobromide?
The IUPAC name of (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide;hydrobromide (CID 122163422) is (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide;hydrobromide.
What is the SMILES notation for (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide;hydrobromide?
The canonical SMILES for (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide;hydrobromide is Br.[H]/N=C(\N)N1CC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide;hydrobromide?
The InChIKey is NCFUQWZYOTZJMJ-WSZWBAFRSA-N. The full InChI is InChI=1S/C9H17N3.BrH/c10-9(11)12-6-5-7-3-1-2-4-8(7)12;/h7-8H,1-6H2,(H3,10,11);1H/t7-,8-;/m0./s1.
What are the key properties of (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide;hydrobromide?
(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide;hydrobromide has a molecular weight of 248.17 g/mol, XLogP of 1.72, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide;hydrobromide is sourced from PubChem (CID 122163422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).