1-hept-6-enyl-1,2-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine

C19H34N6 — CID 109483515

About 1-hept-6-enyl-1,2-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine

1-hept-6-enyl-1,2-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (PubChem CID 109483515) has the molecular formula C19H34N6 and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.

Molecular Properties

• Compound Name: 1-hept-6-enyl-1,2-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
• PubChem CID: 109483515
• Molecular Formula: C19H34N6
• Molecular Weight: 346.52 g/mol
• Exact Mass: 346.28
• IUPAC Name: 1-hept-6-enyl-1,2-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
• SMILES: C=CCCCCCN(C)/C(=N\C)NCCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H34N6/c1-4-5-6-7-10-15-24(3)19(20-2)21-14-13-18-23-22-17-12-9-8-11-16-25(17)18/h4H,1,5-16H2,2-3H3,(H,20,21)
• InChIKey: VXPIHYPRWOZELS-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 58.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.52
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?

The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (CID 109483515) is 1-hept-6-enyl-1,2-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.

What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?

The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is C=CCCCCCN(C)/C(=N\C)NCCc1nnc2n1CCCCC2.

What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?

The InChIKey is VXPIHYPRWOZELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6/c1-4-5-6-7-10-15-24(3)19(20-2)21-14-13-18-23-22-17-12-9-8-11-16-25(17)18/h4H,1,5-16H2,2-3H3,(H,20,21).

What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?

1-hept-6-enyl-1,2-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine has a molecular weight of 346.52 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hept-6-enyl-1,2-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is sourced from PubChem (CID 109483515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).