1,2-bis(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine

C26H23N3 — CID 18751836

IUPAC1,2-bis(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine
SMILESCN(/C(N)=N/c1ccc2cccc3c2c1CC3)c1ccc2cccc3c2c1CC3
InChIInChI=1S/C26H23N3/c1-29(23-15-11-19-7-3-5-17-9-13-21(23)25(17)19)26(27)28-22-14-10-18-6-2-4-16-8-12-20(22)24(16)18/h2-7,10-11,14-15H,8-9,12-13H2,1H3,(H2,27,28)
InChIKeyHMXVPPBNHGBFLC-UHFFFAOYSA-N
MW377.49 g/mol
LogP5.27
Rot. Bonds2

About 1,2-bis(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine

1,2-bis(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine (PubChem CID 18751836) has the molecular formula C26H23N3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1,2-bis(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine.

Molecular Properties

Compound Name1,2-bis(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine
PubChem CID18751836
Molecular FormulaC26H23N3
Molecular Weight377.49 g/mol
Exact Mass377.19
IUPAC Name1,2-bis(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine
SMILESCN(/C(N)=N/c1ccc2cccc3c2c1CC3)c1ccc2cccc3c2c1CC3
InChIInChI=1S/C26H23N3/c1-29(23-15-11-19-7-3-5-17-9-13-21(23)25(17)19)26(27)28-22-14-10-18-6-2-4-16-8-12-20(22)24(16)18/h2-7,10-11,14-15H,8-9,12-13H2,1H3,(H2,27,28)
InChIKeyHMXVPPBNHGBFLC-UHFFFAOYSA-N
XLogP5.27
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine?
The IUPAC name of 1,2-bis(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine (CID 18751836) is 1,2-bis(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine.
What is the SMILES notation for 1,2-bis(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine?
The canonical SMILES for 1,2-bis(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine is CN(/C(N)=N/c1ccc2cccc3c2c1CC3)c1ccc2cccc3c2c1CC3.
What is the InChIKey of 1,2-bis(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine?
The InChIKey is HMXVPPBNHGBFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3/c1-29(23-15-11-19-7-3-5-17-9-13-21(23)25(17)19)26(27)28-22-14-10-18-6-2-4-16-8-12-20(22)24(16)18/h2-7,10-11,14-15H,8-9,12-13H2,1H3,(H2,27,28).
What are the key properties of 1,2-bis(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine?
1,2-bis(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine has a molecular weight of 377.49 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine is sourced from PubChem (CID 18751836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).