2-(6,6-dimethyl-4a,5-dihydrobenzo[7]annulen-4-yl)-1,1,3,3-tetramethylguanidine

C18H27N3 — CID 163775217

IUPAC2-(6,6-dimethyl-4a,5-dihydrobenzo[7]annulen-4-yl)-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NC1=CC=CC2=CC=CC(C)(C)CC21)N(C)C
InChIInChI=1S/C18H27N3/c1-18(2)12-8-10-14-9-7-11-16(15(14)13-18)19-17(20(3)4)21(5)6/h7-12,15H,13H2,1-6H3
InChIKeyMJVJPFHUZFHNLQ-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.45
Rot. Bonds1

About 2-(6,6-dimethyl-4a,5-dihydrobenzo[7]annulen-4-yl)-1,1,3,3-tetramethylguanidine

2-(6,6-dimethyl-4a,5-dihydrobenzo[7]annulen-4-yl)-1,1,3,3-tetramethylguanidine (PubChem CID 163775217) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 2-(6,6-dimethyl-4a,5-dihydrobenzo[7]annulen-4-yl)-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-(6,6-dimethyl-4a,5-dihydrobenzo[7]annulen-4-yl)-1,1,3,3-tetramethylguanidine
PubChem CID163775217
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name2-(6,6-dimethyl-4a,5-dihydrobenzo[7]annulen-4-yl)-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NC1=CC=CC2=CC=CC(C)(C)CC21)N(C)C
InChIInChI=1S/C18H27N3/c1-18(2)12-8-10-14-9-7-11-16(15(14)13-18)19-17(20(3)4)21(5)6/h7-12,15H,13H2,1-6H3
InChIKeyMJVJPFHUZFHNLQ-UHFFFAOYSA-N
XLogP3.45
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(6,6-Dimethylbenzo[7]annulen-4-yl)-1,1,3,3-tetramethylguanidine
CID 123736663

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyl-4a,5-dihydrobenzo[7]annulen-4-yl)-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-(6,6-dimethyl-4a,5-dihydrobenzo[7]annulen-4-yl)-1,1,3,3-tetramethylguanidine (CID 163775217) is 2-(6,6-dimethyl-4a,5-dihydrobenzo[7]annulen-4-yl)-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-(6,6-dimethyl-4a,5-dihydrobenzo[7]annulen-4-yl)-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-(6,6-dimethyl-4a,5-dihydrobenzo[7]annulen-4-yl)-1,1,3,3-tetramethylguanidine is CN(C)C(=NC1=CC=CC2=CC=CC(C)(C)CC21)N(C)C.
What is the InChIKey of 2-(6,6-dimethyl-4a,5-dihydrobenzo[7]annulen-4-yl)-1,1,3,3-tetramethylguanidine?
The InChIKey is MJVJPFHUZFHNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-18(2)12-8-10-14-9-7-11-16(15(14)13-18)19-17(20(3)4)21(5)6/h7-12,15H,13H2,1-6H3.
What are the key properties of 2-(6,6-dimethyl-4a,5-dihydrobenzo[7]annulen-4-yl)-1,1,3,3-tetramethylguanidine?
2-(6,6-dimethyl-4a,5-dihydrobenzo[7]annulen-4-yl)-1,1,3,3-tetramethylguanidine has a molecular weight of 285.44 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-4a,5-dihydrobenzo[7]annulen-4-yl)-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 163775217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).