[(2S)-azepan-1-ium-2-yl]methyl-bis(3-methylbutyl)azanium

C17H38N2+2 — CID 7144472

IUPAC[(2S)-azepan-1-ium-2-yl]methyl-bis(3-methylbutyl)azanium
SMILESCC(C)CC[NH+](CCC(C)C)C[C@@H]1CCCCC[NH2+]1
InChIInChI=1S/C17H36N2/c1-15(2)9-12-19(13-10-16(3)4)14-17-8-6-5-7-11-18-17/h15-18H,5-14H2,1-4H3/p+2/t17-/m0/s1
InChIKeyFHUGWLMGVKKUOL-KRWDZBQOSA-P
MW270.50 g/mol
LogP1.47
Rot. Bonds8

About [(2S)-azepan-1-ium-2-yl]methyl-bis(3-methylbutyl)azanium

[(2S)-azepan-1-ium-2-yl]methyl-bis(3-methylbutyl)azanium (PubChem CID 7144472) has the molecular formula C17H38N2+2 and a molecular weight of 270.50 g/mol. Its IUPAC name is [(2S)-azepan-1-ium-2-yl]methyl-bis(3-methylbutyl)azanium.

Molecular Properties

Compound Name[(2S)-azepan-1-ium-2-yl]methyl-bis(3-methylbutyl)azanium
PubChem CID7144472
Molecular FormulaC17H38N2+2
Molecular Weight270.50 g/mol
Exact Mass270.30
IUPAC Name[(2S)-azepan-1-ium-2-yl]methyl-bis(3-methylbutyl)azanium
SMILESCC(C)CC[NH+](CCC(C)C)C[C@@H]1CCCCC[NH2+]1
InChIInChI=1S/C17H36N2/c1-15(2)9-12-19(13-10-16(3)4)14-17-8-6-5-7-11-18-17/h15-18H,5-14H2,1-4H3/p+2/t17-/m0/s1
InChIKeyFHUGWLMGVKKUOL-KRWDZBQOSA-P
XLogP1.47
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.50
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of [(2S)-azepan-1-ium-2-yl]methyl-bis(3-methylbutyl)azanium?
The IUPAC name of [(2S)-azepan-1-ium-2-yl]methyl-bis(3-methylbutyl)azanium (CID 7144472) is [(2S)-azepan-1-ium-2-yl]methyl-bis(3-methylbutyl)azanium.
What is the SMILES notation for [(2S)-azepan-1-ium-2-yl]methyl-bis(3-methylbutyl)azanium?
The canonical SMILES for [(2S)-azepan-1-ium-2-yl]methyl-bis(3-methylbutyl)azanium is CC(C)CC[NH+](CCC(C)C)C[C@@H]1CCCCC[NH2+]1.
What is the InChIKey of [(2S)-azepan-1-ium-2-yl]methyl-bis(3-methylbutyl)azanium?
The InChIKey is FHUGWLMGVKKUOL-KRWDZBQOSA-P. The full InChI is InChI=1S/C17H36N2/c1-15(2)9-12-19(13-10-16(3)4)14-17-8-6-5-7-11-18-17/h15-18H,5-14H2,1-4H3/p+2/t17-/m0/s1.
What are the key properties of [(2S)-azepan-1-ium-2-yl]methyl-bis(3-methylbutyl)azanium?
[(2S)-azepan-1-ium-2-yl]methyl-bis(3-methylbutyl)azanium has a molecular weight of 270.50 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-azepan-1-ium-2-yl]methyl-bis(3-methylbutyl)azanium is sourced from PubChem (CID 7144472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).