(2R)-2-[(4-methyl-2-pyridinyl)methyl]azepan-1-ium

C13H21N2+ — CID 7048340

IUPAC(2R)-2-[(4-methyl-2-pyridinyl)methyl]azepan-1-ium
SMILESCc1ccnc(C[C@H]2CCCCC[NH2+]2)c1
InChIInChI=1S/C13H20N2/c1-11-6-8-15-13(9-11)10-12-5-3-2-4-7-14-12/h6,8-9,12,14H,2-5,7,10H2,1H3/p+1/t12-/m1/s1
InChIKeyGRTAXXDEECPYEC-GFCCVEGCSA-O
MW205.33 g/mol
LogP1.44
Rot. Bonds2

About (2R)-2-[(4-methyl-2-pyridinyl)methyl]azepan-1-ium

(2R)-2-[(4-methyl-2-pyridinyl)methyl]azepan-1-ium (PubChem CID 7048340) has the molecular formula C13H21N2+ and a molecular weight of 205.33 g/mol. Its IUPAC name is (2R)-2-[(4-methyl-2-pyridinyl)methyl]azepan-1-ium.

Molecular Properties

Compound Name(2R)-2-[(4-methyl-2-pyridinyl)methyl]azepan-1-ium
PubChem CID7048340
Molecular FormulaC13H21N2+
Molecular Weight205.33 g/mol
Exact Mass205.17
IUPAC Name(2R)-2-[(4-methyl-2-pyridinyl)methyl]azepan-1-ium
SMILESCc1ccnc(C[C@H]2CCCCC[NH2+]2)c1
InChIInChI=1S/C13H20N2/c1-11-6-8-15-13(9-11)10-12-5-3-2-4-7-14-12/h6,8-9,12,14H,2-5,7,10H2,1H3/p+1/t12-/m1/s1
InChIKeyGRTAXXDEECPYEC-GFCCVEGCSA-O
XLogP1.44
TPSA29.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methyl-2-pyridinyl)methyl]azepan-1-ium?
The IUPAC name of (2R)-2-[(4-methyl-2-pyridinyl)methyl]azepan-1-ium (CID 7048340) is (2R)-2-[(4-methyl-2-pyridinyl)methyl]azepan-1-ium.
What is the SMILES notation for (2R)-2-[(4-methyl-2-pyridinyl)methyl]azepan-1-ium?
The canonical SMILES for (2R)-2-[(4-methyl-2-pyridinyl)methyl]azepan-1-ium is Cc1ccnc(C[C@H]2CCCCC[NH2+]2)c1.
What is the InChIKey of (2R)-2-[(4-methyl-2-pyridinyl)methyl]azepan-1-ium?
The InChIKey is GRTAXXDEECPYEC-GFCCVEGCSA-O. The full InChI is InChI=1S/C13H20N2/c1-11-6-8-15-13(9-11)10-12-5-3-2-4-7-14-12/h6,8-9,12,14H,2-5,7,10H2,1H3/p+1/t12-/m1/s1.
What are the key properties of (2R)-2-[(4-methyl-2-pyridinyl)methyl]azepan-1-ium?
(2R)-2-[(4-methyl-2-pyridinyl)methyl]azepan-1-ium has a molecular weight of 205.33 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methyl-2-pyridinyl)methyl]azepan-1-ium is sourced from PubChem (CID 7048340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).