1-propyl-1,3,3-tri(pyrrol-1-yl)guanidine

C16H20N6 — CID 68863253

IUPAC1-propyl-1,3,3-tri(pyrrol-1-yl)guanidine
SMILES[H]/N=C(\N(CCC)n1cccc1)N(n1cccc1)n1cccc1
InChIInChI=1S/C16H20N6/c1-2-9-21(18-10-3-4-11-18)16(17)22(19-12-5-6-13-19)20-14-7-8-15-20/h3-8,10-15,17H,2,9H2,1H3/b17-16+
InChIKeyPPGQLMQIOLZHFK-WUKNDPDISA-N
MW296.38 g/mol
LogP2.48
Rot. Bonds5

About 1-propyl-1,3,3-tri(pyrrol-1-yl)guanidine

1-propyl-1,3,3-tri(pyrrol-1-yl)guanidine (PubChem CID 68863253) has the molecular formula C16H20N6 and a molecular weight of 296.38 g/mol. Its IUPAC name is 1-propyl-1,3,3-tri(pyrrol-1-yl)guanidine.

Molecular Properties

Compound Name1-propyl-1,3,3-tri(pyrrol-1-yl)guanidine
PubChem CID68863253
Molecular FormulaC16H20N6
Molecular Weight296.38 g/mol
Exact Mass296.17
IUPAC Name1-propyl-1,3,3-tri(pyrrol-1-yl)guanidine
SMILES[H]/N=C(\N(CCC)n1cccc1)N(n1cccc1)n1cccc1
InChIInChI=1S/C16H20N6/c1-2-9-21(18-10-3-4-11-18)16(17)22(19-12-5-6-13-19)20-14-7-8-15-20/h3-8,10-15,17H,2,9H2,1H3/b17-16+
InChIKeyPPGQLMQIOLZHFK-WUKNDPDISA-N
XLogP2.48
TPSA45.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-propyl-1,3,3-tri(pyrrol-1-yl)guanidine?
The IUPAC name of 1-propyl-1,3,3-tri(pyrrol-1-yl)guanidine (CID 68863253) is 1-propyl-1,3,3-tri(pyrrol-1-yl)guanidine.
What is the SMILES notation for 1-propyl-1,3,3-tri(pyrrol-1-yl)guanidine?
The canonical SMILES for 1-propyl-1,3,3-tri(pyrrol-1-yl)guanidine is [H]/N=C(\N(CCC)n1cccc1)N(n1cccc1)n1cccc1.
What is the InChIKey of 1-propyl-1,3,3-tri(pyrrol-1-yl)guanidine?
The InChIKey is PPGQLMQIOLZHFK-WUKNDPDISA-N. The full InChI is InChI=1S/C16H20N6/c1-2-9-21(18-10-3-4-11-18)16(17)22(19-12-5-6-13-19)20-14-7-8-15-20/h3-8,10-15,17H,2,9H2,1H3/b17-16+.
What are the key properties of 1-propyl-1,3,3-tri(pyrrol-1-yl)guanidine?
1-propyl-1,3,3-tri(pyrrol-1-yl)guanidine has a molecular weight of 296.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-1,3,3-tri(pyrrol-1-yl)guanidine is sourced from PubChem (CID 68863253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).