(9aR)-2,2-dimethyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-2-ium

C14H18N+ — CID 1427198

IUPAC(9aR)-2,2-dimethyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-2-ium
SMILESC[N+]1(C)CC2=Cc3ccccc3C[C@H]2C1
InChIInChI=1S/C14H18N/c1-15(2)9-13-7-11-5-3-4-6-12(11)8-14(13)10-15/h3-7,14H,8-10H2,1-2H3/q+1/t14-/m0/s1
InChIKeyTVBLXJWXSYHCKO-AWEZNQCLSA-N
MW200.31 g/mol
LogP2.33
Rot. Bonds

About (9aR)-2,2-dimethyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-2-ium

(9aR)-2,2-dimethyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-2-ium (PubChem CID 1427198) has the molecular formula C14H18N+ and a molecular weight of 200.31 g/mol. Its IUPAC name is (9aR)-2,2-dimethyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-2-ium.

Molecular Properties

Compound Name(9aR)-2,2-dimethyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-2-ium
PubChem CID1427198
Molecular FormulaC14H18N+
Molecular Weight200.31 g/mol
Exact Mass200.14
IUPAC Name(9aR)-2,2-dimethyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-2-ium
SMILESC[N+]1(C)CC2=Cc3ccccc3C[C@H]2C1
InChIInChI=1S/C14H18N/c1-15(2)9-13-7-11-5-3-4-6-12(11)8-14(13)10-15/h3-7,14H,8-10H2,1-2H3/q+1/t14-/m0/s1
InChIKeyTVBLXJWXSYHCKO-AWEZNQCLSA-N
XLogP2.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9aR)-2,2-dimethyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-2-ium?
The IUPAC name of (9aR)-2,2-dimethyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-2-ium (CID 1427198) is (9aR)-2,2-dimethyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-2-ium.
What is the SMILES notation for (9aR)-2,2-dimethyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-2-ium?
The canonical SMILES for (9aR)-2,2-dimethyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-2-ium is C[N+]1(C)CC2=Cc3ccccc3C[C@H]2C1.
What is the InChIKey of (9aR)-2,2-dimethyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-2-ium?
The InChIKey is TVBLXJWXSYHCKO-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18N/c1-15(2)9-13-7-11-5-3-4-6-12(11)8-14(13)10-15/h3-7,14H,8-10H2,1-2H3/q+1/t14-/m0/s1.
What are the key properties of (9aR)-2,2-dimethyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-2-ium?
(9aR)-2,2-dimethyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-2-ium has a molecular weight of 200.31 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2,2-dimethyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-2-ium is sourced from PubChem (CID 1427198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).