(8-ethyl-3,8-dimethylheptalen-3-yl)methyl-methylidyneazanium

C18H22N+ — CID 123141602

IUPAC(8-ethyl-3,8-dimethylheptalen-3-yl)methyl-methylidyneazanium
SMILESC#[N+]CC1(C)C=CC2=C(C=CC(C)(CC)C=C2)C=C1
InChIInChI=1S/C18H22N/c1-5-17(2)10-6-15-8-12-18(3,14-19-4)13-9-16(15)7-11-17/h4,6-13H,5,14H2,1-3H3/q+1
InChIKeyNXXKAXYWLRIPNS-UHFFFAOYSA-N
MW252.38 g/mol
LogP4.92
Rot. Bonds2

About (8-ethyl-3,8-dimethylheptalen-3-yl)methyl-methylidyneazanium

(8-ethyl-3,8-dimethylheptalen-3-yl)methyl-methylidyneazanium (PubChem CID 123141602) has the molecular formula C18H22N+ and a molecular weight of 252.38 g/mol. Its IUPAC name is (8-ethyl-3,8-dimethylheptalen-3-yl)methyl-methylidyneazanium.

Molecular Properties

Compound Name(8-ethyl-3,8-dimethylheptalen-3-yl)methyl-methylidyneazanium
PubChem CID123141602
Molecular FormulaC18H22N+
Molecular Weight252.38 g/mol
Exact Mass252.17
IUPAC Name(8-ethyl-3,8-dimethylheptalen-3-yl)methyl-methylidyneazanium
SMILESC#[N+]CC1(C)C=CC2=C(C=CC(C)(CC)C=C2)C=C1
InChIInChI=1S/C18H22N/c1-5-17(2)10-6-15-8-12-18(3,14-19-4)13-9-16(15)7-11-17/h4,6-13H,5,14H2,1-3H3/q+1
InChIKeyNXXKAXYWLRIPNS-UHFFFAOYSA-N
XLogP4.92
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (8-ethyl-3,8-dimethylheptalen-3-yl)methyl-methylidyneazanium?
The IUPAC name of (8-ethyl-3,8-dimethylheptalen-3-yl)methyl-methylidyneazanium (CID 123141602) is (8-ethyl-3,8-dimethylheptalen-3-yl)methyl-methylidyneazanium.
What is the SMILES notation for (8-ethyl-3,8-dimethylheptalen-3-yl)methyl-methylidyneazanium?
The canonical SMILES for (8-ethyl-3,8-dimethylheptalen-3-yl)methyl-methylidyneazanium is C#[N+]CC1(C)C=CC2=C(C=CC(C)(CC)C=C2)C=C1.
What is the InChIKey of (8-ethyl-3,8-dimethylheptalen-3-yl)methyl-methylidyneazanium?
The InChIKey is NXXKAXYWLRIPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N/c1-5-17(2)10-6-15-8-12-18(3,14-19-4)13-9-16(15)7-11-17/h4,6-13H,5,14H2,1-3H3/q+1.
What are the key properties of (8-ethyl-3,8-dimethylheptalen-3-yl)methyl-methylidyneazanium?
(8-ethyl-3,8-dimethylheptalen-3-yl)methyl-methylidyneazanium has a molecular weight of 252.38 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-3,8-dimethylheptalen-3-yl)methyl-methylidyneazanium is sourced from PubChem (CID 123141602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).