1,1-bis(3-propoxypropyl)guanidine

C13H29N3O2 — CID 23104038

IUPAC1,1-bis(3-propoxypropyl)guanidine
SMILES[H]/N=C(\N)N(CCCOCCC)CCCOCCC
InChIInChI=1S/C13H29N3O2/c1-3-9-17-11-5-7-16(13(14)15)8-6-12-18-10-4-2/h3-12H2,1-2H3,(H3,14,15)
InChIKeySIMOOVNFWPTQIH-UHFFFAOYSA-N
MW259.39 g/mol
LogP1.82
Rot. Bonds12

About 1,1-bis(3-propoxypropyl)guanidine

1,1-bis(3-propoxypropyl)guanidine (PubChem CID 23104038) has the molecular formula C13H29N3O2 and a molecular weight of 259.39 g/mol. Its IUPAC name is 1,1-bis(3-propoxypropyl)guanidine.

Molecular Properties

Compound Name1,1-bis(3-propoxypropyl)guanidine
PubChem CID23104038
Molecular FormulaC13H29N3O2
Molecular Weight259.39 g/mol
Exact Mass259.23
IUPAC Name1,1-bis(3-propoxypropyl)guanidine
SMILES[H]/N=C(\N)N(CCCOCCC)CCCOCCC
InChIInChI=1S/C13H29N3O2/c1-3-9-17-11-5-7-16(13(14)15)8-6-12-18-10-4-2/h3-12H2,1-2H3,(H3,14,15)
InChIKeySIMOOVNFWPTQIH-UHFFFAOYSA-N
XLogP1.82
TPSA71.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3-propoxypropyl)guanidine?
The IUPAC name of 1,1-bis(3-propoxypropyl)guanidine (CID 23104038) is 1,1-bis(3-propoxypropyl)guanidine.
What is the SMILES notation for 1,1-bis(3-propoxypropyl)guanidine?
The canonical SMILES for 1,1-bis(3-propoxypropyl)guanidine is [H]/N=C(\N)N(CCCOCCC)CCCOCCC.
What is the InChIKey of 1,1-bis(3-propoxypropyl)guanidine?
The InChIKey is SIMOOVNFWPTQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2/c1-3-9-17-11-5-7-16(13(14)15)8-6-12-18-10-4-2/h3-12H2,1-2H3,(H3,14,15).
What are the key properties of 1,1-bis(3-propoxypropyl)guanidine?
1,1-bis(3-propoxypropyl)guanidine has a molecular weight of 259.39 g/mol, XLogP of 1.82, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3-propoxypropyl)guanidine is sourced from PubChem (CID 23104038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).