(5R,7aS,11aS)-5-butyl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydropyrrolo[2,1-j]quinolin-4-ium chloride

C16H30ClN — CID 15939626

IUPAC(5R,7aS,11aS)-5-butyl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydropyrrolo[2,1-j]quinolin-4-ium chloride
SMILESCCCC[C@@H]1CC[C@@H]2CCCC[C@]23CCC[NH+]13.[Cl-]
InChIInChI=1S/C16H29N.ClH/c1-2-3-8-15-10-9-14-7-4-5-11-16(14)12-6-13-17(15)16;/h14-15H,2-13H2,1H3;1H/t14-,15+,16-;/m0./s1
InChIKeyYBFOSZXUKDXJPP-CLUYDPBTSA-N
MW271.88 g/mol
LogP-0.05
Rot. Bonds3

About (5R,7aS,11aS)-5-butyl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydropyrrolo[2,1-j]quinolin-4-ium chloride

(5R,7aS,11aS)-5-butyl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydropyrrolo[2,1-j]quinolin-4-ium chloride (PubChem CID 15939626) has the molecular formula C16H30ClN and a molecular weight of 271.88 g/mol. Its IUPAC name is (5R,7aS,11aS)-5-butyl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydropyrrolo[2,1-j]quinolin-4-ium chloride.

Molecular Properties

Compound Name(5R,7aS,11aS)-5-butyl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydropyrrolo[2,1-j]quinolin-4-ium chloride
PubChem CID15939626
Molecular FormulaC16H30ClN
Molecular Weight271.88 g/mol
Exact Mass271.21
IUPAC Name(5R,7aS,11aS)-5-butyl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydropyrrolo[2,1-j]quinolin-4-ium chloride
SMILESCCCC[C@@H]1CC[C@@H]2CCCC[C@]23CCC[NH+]13.[Cl-]
InChIInChI=1S/C16H29N.ClH/c1-2-3-8-15-10-9-14-7-4-5-11-16(14)12-6-13-17(15)16;/h14-15H,2-13H2,1H3;1H/t14-,15+,16-;/m0./s1
InChIKeyYBFOSZXUKDXJPP-CLUYDPBTSA-N
XLogP-0.05
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.88
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze (5R,7aS,11aS)-5-butyl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydropyrrolo[2,1-j]quinolin-4-ium chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7aS,11aS)-5-butyl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydropyrrolo[2,1-j]quinolin-4-ium chloride?
The IUPAC name of (5R,7aS,11aS)-5-butyl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydropyrrolo[2,1-j]quinolin-4-ium chloride (CID 15939626) is (5R,7aS,11aS)-5-butyl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydropyrrolo[2,1-j]quinolin-4-ium chloride.
What is the SMILES notation for (5R,7aS,11aS)-5-butyl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydropyrrolo[2,1-j]quinolin-4-ium chloride?
The canonical SMILES for (5R,7aS,11aS)-5-butyl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydropyrrolo[2,1-j]quinolin-4-ium chloride is CCCC[C@@H]1CC[C@@H]2CCCC[C@]23CCC[NH+]13.[Cl-].
What is the InChIKey of (5R,7aS,11aS)-5-butyl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydropyrrolo[2,1-j]quinolin-4-ium chloride?
The InChIKey is YBFOSZXUKDXJPP-CLUYDPBTSA-N. The full InChI is InChI=1S/C16H29N.ClH/c1-2-3-8-15-10-9-14-7-4-5-11-16(14)12-6-13-17(15)16;/h14-15H,2-13H2,1H3;1H/t14-,15+,16-;/m0./s1.
What are the key properties of (5R,7aS,11aS)-5-butyl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydropyrrolo[2,1-j]quinolin-4-ium chloride?
(5R,7aS,11aS)-5-butyl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydropyrrolo[2,1-j]quinolin-4-ium chloride has a molecular weight of 271.88 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7aS,11aS)-5-butyl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydropyrrolo[2,1-j]quinolin-4-ium chloride is sourced from PubChem (CID 15939626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).