(8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-5-yl)methyl-methylidyneazanium

C16H26N+ — CID 163097760

IUPAC(8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-5-yl)methyl-methylidyneazanium
SMILESC#[N+]CC1=CC2C(C(C)C)CCC2(C)CCC1
InChIInChI=1S/C16H26N/c1-12(2)14-7-9-16(3)8-5-6-13(11-17-4)10-15(14)16/h4,10,12,14-15H,5-9,11H2,1-3H3/q+1
InChIKeyDCGLALADDISMLY-UHFFFAOYSA-N
MW232.39 g/mol
LogP4.75
Rot. Bonds2

About (8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-5-yl)methyl-methylidyneazanium

(8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-5-yl)methyl-methylidyneazanium (PubChem CID 163097760) has the molecular formula C16H26N+ and a molecular weight of 232.39 g/mol. Its IUPAC name is (8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-5-yl)methyl-methylidyneazanium.

Molecular Properties

Compound Name(8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-5-yl)methyl-methylidyneazanium
PubChem CID163097760
Molecular FormulaC16H26N+
Molecular Weight232.39 g/mol
Exact Mass232.21
IUPAC Name(8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-5-yl)methyl-methylidyneazanium
SMILESC#[N+]CC1=CC2C(C(C)C)CCC2(C)CCC1
InChIInChI=1S/C16H26N/c1-12(2)14-7-9-16(3)8-5-6-13(11-17-4)10-15(14)16/h4,10,12,14-15H,5-9,11H2,1-3H3/q+1
InChIKeyDCGLALADDISMLY-UHFFFAOYSA-N
XLogP4.75
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-5-yl)methyl-methylidyneazanium?
The IUPAC name of (8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-5-yl)methyl-methylidyneazanium (CID 163097760) is (8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-5-yl)methyl-methylidyneazanium.
What is the SMILES notation for (8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-5-yl)methyl-methylidyneazanium?
The canonical SMILES for (8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-5-yl)methyl-methylidyneazanium is C#[N+]CC1=CC2C(C(C)C)CCC2(C)CCC1.
What is the InChIKey of (8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-5-yl)methyl-methylidyneazanium?
The InChIKey is DCGLALADDISMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N/c1-12(2)14-7-9-16(3)8-5-6-13(11-17-4)10-15(14)16/h4,10,12,14-15H,5-9,11H2,1-3H3/q+1.
What are the key properties of (8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-5-yl)methyl-methylidyneazanium?
(8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-5-yl)methyl-methylidyneazanium has a molecular weight of 232.39 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-5-yl)methyl-methylidyneazanium is sourced from PubChem (CID 163097760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).