[(2R)-4-(azepan-1-ium-1-yl)butan-2-yl]azanium

C10H24N2+2 — CID 7219851

IUPAC[(2R)-4-(azepan-1-ium-1-yl)butan-2-yl]azanium
SMILESC[C@@H]([NH3+])CC[NH+]1CCCCCC1
InChIInChI=1S/C10H22N2/c1-10(11)6-9-12-7-4-2-3-5-8-12/h10H,2-9,11H2,1H3/p+2/t10-/m1/s1
InChIKeyYHGWYQDNQLHADE-SNVBAGLBSA-P
MW172.32 g/mol
LogP-0.53
Rot. Bonds3

About [(2R)-4-(azepan-1-ium-1-yl)butan-2-yl]azanium

[(2R)-4-(azepan-1-ium-1-yl)butan-2-yl]azanium (PubChem CID 7219851) has the molecular formula C10H24N2+2 and a molecular weight of 172.32 g/mol. Its IUPAC name is [(2R)-4-(azepan-1-ium-1-yl)butan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-4-(azepan-1-ium-1-yl)butan-2-yl]azanium
PubChem CID7219851
Molecular FormulaC10H24N2+2
Molecular Weight172.32 g/mol
Exact Mass172.19
IUPAC Name[(2R)-4-(azepan-1-ium-1-yl)butan-2-yl]azanium
SMILESC[C@@H]([NH3+])CC[NH+]1CCCCCC1
InChIInChI=1S/C10H22N2/c1-10(11)6-9-12-7-4-2-3-5-8-12/h10H,2-9,11H2,1H3/p+2/t10-/m1/s1
InChIKeyYHGWYQDNQLHADE-SNVBAGLBSA-P
XLogP-0.53
TPSA32.08 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1-propylpiperidin-1-ium
CID 36689403
2-piperidin-1-ium-1-ylethylazanium
CID 6919057
1-(3-methylbutyl)piperazin-4-ium;1-(3-methylbutyl)piperidin-1-ium;dichloride
CID 157184968
[(2R)-1-(azepan-1-ium-1-yl)butan-2-yl]azanium
CID 7138352
1-propan-2-ylpiperidin-1-ium
CID 23277982
1-(2-methylpropyl)piperidin-1-ium tetrafluoroborate
CID 175449406
1-(2-ethylsulfonylethyl)piperidin-1-ium
CID 7200796
6-methyl-3-phenyl-1-piperidin-1-ium-1-ylheptan-3-ol
CID 3354538
3-piperidin-1-ium-1-ylpropyl acetate
CID 2272958
1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615609
1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium
CID 2194726
1-[4-[2-[(2S)-butan-2-yl]phenoxy]butyl]azepan-1-ium
CID 2194728

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(azepan-1-ium-1-yl)butan-2-yl]azanium?
The IUPAC name of [(2R)-4-(azepan-1-ium-1-yl)butan-2-yl]azanium (CID 7219851) is [(2R)-4-(azepan-1-ium-1-yl)butan-2-yl]azanium.
What is the SMILES notation for [(2R)-4-(azepan-1-ium-1-yl)butan-2-yl]azanium?
The canonical SMILES for [(2R)-4-(azepan-1-ium-1-yl)butan-2-yl]azanium is C[C@@H]([NH3+])CC[NH+]1CCCCCC1.
What is the InChIKey of [(2R)-4-(azepan-1-ium-1-yl)butan-2-yl]azanium?
The InChIKey is YHGWYQDNQLHADE-SNVBAGLBSA-P. The full InChI is InChI=1S/C10H22N2/c1-10(11)6-9-12-7-4-2-3-5-8-12/h10H,2-9,11H2,1H3/p+2/t10-/m1/s1.
What are the key properties of [(2R)-4-(azepan-1-ium-1-yl)butan-2-yl]azanium?
[(2R)-4-(azepan-1-ium-1-yl)butan-2-yl]azanium has a molecular weight of 172.32 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(azepan-1-ium-1-yl)butan-2-yl]azanium is sourced from PubChem (CID 7219851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).