1,2-bis(4-ethenylcyclohepta-1,3,6-trien-1-yl)guanidine

C19H21N3 — CID 170085299

IUPAC1,2-bis(4-ethenylcyclohepta-1,3,6-trien-1-yl)guanidine
SMILESC=CC1=CC=C(/N=C(\N)NC2=CC=C(C=C)CC=C2)C=CC1
InChIInChI=1S/C19H21N3/c1-3-15-7-5-9-17(13-11-15)21-19(20)22-18-10-6-8-16(4-2)12-14-18/h3-6,9-14H,1-2,7-8H2,(H3,20,21,22)
InChIKeyIHRLPXWJEQGRNV-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.80
Rot. Bonds4

About 1,2-bis(4-ethenylcyclohepta-1,3,6-trien-1-yl)guanidine

1,2-bis(4-ethenylcyclohepta-1,3,6-trien-1-yl)guanidine (PubChem CID 170085299) has the molecular formula C19H21N3 and a molecular weight of 291.40 g/mol. Its IUPAC name is 1,2-bis(4-ethenylcyclohepta-1,3,6-trien-1-yl)guanidine.

Molecular Properties

Compound Name1,2-bis(4-ethenylcyclohepta-1,3,6-trien-1-yl)guanidine
PubChem CID170085299
Molecular FormulaC19H21N3
Molecular Weight291.40 g/mol
Exact Mass291.17
IUPAC Name1,2-bis(4-ethenylcyclohepta-1,3,6-trien-1-yl)guanidine
SMILESC=CC1=CC=C(/N=C(\N)NC2=CC=C(C=C)CC=C2)C=CC1
InChIInChI=1S/C19H21N3/c1-3-15-7-5-9-17(13-11-15)21-19(20)22-18-10-6-8-16(4-2)12-14-18/h3-6,9-14H,1-2,7-8H2,(H3,20,21,22)
InChIKeyIHRLPXWJEQGRNV-UHFFFAOYSA-N
XLogP3.80
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.80
H-Bond Donors ≤ 52
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(4-ethenylcyclohepta-1,3,6-trien-1-yl)guanidine?
The IUPAC name of 1,2-bis(4-ethenylcyclohepta-1,3,6-trien-1-yl)guanidine (CID 170085299) is 1,2-bis(4-ethenylcyclohepta-1,3,6-trien-1-yl)guanidine.
What is the SMILES notation for 1,2-bis(4-ethenylcyclohepta-1,3,6-trien-1-yl)guanidine?
The canonical SMILES for 1,2-bis(4-ethenylcyclohepta-1,3,6-trien-1-yl)guanidine is C=CC1=CC=C(/N=C(\N)NC2=CC=C(C=C)CC=C2)C=CC1.
What is the InChIKey of 1,2-bis(4-ethenylcyclohepta-1,3,6-trien-1-yl)guanidine?
The InChIKey is IHRLPXWJEQGRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3/c1-3-15-7-5-9-17(13-11-15)21-19(20)22-18-10-6-8-16(4-2)12-14-18/h3-6,9-14H,1-2,7-8H2,(H3,20,21,22).
What are the key properties of 1,2-bis(4-ethenylcyclohepta-1,3,6-trien-1-yl)guanidine?
1,2-bis(4-ethenylcyclohepta-1,3,6-trien-1-yl)guanidine has a molecular weight of 291.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-ethenylcyclohepta-1,3,6-trien-1-yl)guanidine is sourced from PubChem (CID 170085299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).