2-cycloheptyl-1H-azepine;hydron

C13H20N+ — CID 174505513

IUPAC2-cycloheptyl-1H-azepine;hydron
SMILESC1=CC=C(C2CCCCCC2)NC=C1.[H+]
InChIInChI=1S/C13H19N/c1-2-5-9-12(8-4-1)13-10-6-3-7-11-14-13/h3,6-7,10-12,14H,1-2,4-5,8-9H2/p+1
InChIKeyQNSWBOHYYSAXOS-UHFFFAOYSA-O
MW190.31 g/mol
LogP3.63
Rot. Bonds1

About 2-cycloheptyl-1H-azepine;hydron

2-cycloheptyl-1H-azepine;hydron (PubChem CID 174505513) has the molecular formula C13H20N+ and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-cycloheptyl-1H-azepine;hydron.

Molecular Properties

Compound Name2-cycloheptyl-1H-azepine;hydron
PubChem CID174505513
Molecular FormulaC13H20N+
Molecular Weight190.31 g/mol
Exact Mass190.16
IUPAC Name2-cycloheptyl-1H-azepine;hydron
SMILESC1=CC=C(C2CCCCCC2)NC=C1.[H+]
InChIInChI=1S/C13H19N/c1-2-5-9-12(8-4-1)13-10-6-3-7-11-14-13/h3,6-7,10-12,14H,1-2,4-5,8-9H2/p+1
InChIKeyQNSWBOHYYSAXOS-UHFFFAOYSA-O
XLogP3.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-1H-azepine;hydron?
The IUPAC name of 2-cycloheptyl-1H-azepine;hydron (CID 174505513) is 2-cycloheptyl-1H-azepine;hydron.
What is the SMILES notation for 2-cycloheptyl-1H-azepine;hydron?
The canonical SMILES for 2-cycloheptyl-1H-azepine;hydron is C1=CC=C(C2CCCCCC2)NC=C1.[H+].
What is the InChIKey of 2-cycloheptyl-1H-azepine;hydron?
The InChIKey is QNSWBOHYYSAXOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N/c1-2-5-9-12(8-4-1)13-10-6-3-7-11-14-13/h3,6-7,10-12,14H,1-2,4-5,8-9H2/p+1.
What are the key properties of 2-cycloheptyl-1H-azepine;hydron?
2-cycloheptyl-1H-azepine;hydron has a molecular weight of 190.31 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-1H-azepine;hydron is sourced from PubChem (CID 174505513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).