1,1-bis(4-hydroxybutyl)guanidine

C9H21N3O2 — CID 18681280

IUPAC1,1-bis(4-hydroxybutyl)guanidine
SMILES[H]/N=C(\N)N(CCCCO)CCCCO
InChIInChI=1S/C9H21N3O2/c10-9(11)12(5-1-3-7-13)6-2-4-8-14/h13-14H,1-8H2,(H3,10,11)
InChIKeyPQQIZTRREWYWTR-UHFFFAOYSA-N
MW203.29 g/mol
LogP-0.27
Rot. Bonds8

About 1,1-bis(4-hydroxybutyl)guanidine

1,1-bis(4-hydroxybutyl)guanidine (PubChem CID 18681280) has the molecular formula C9H21N3O2 and a molecular weight of 203.29 g/mol. Its IUPAC name is 1,1-bis(4-hydroxybutyl)guanidine.

Molecular Properties

Compound Name1,1-bis(4-hydroxybutyl)guanidine
PubChem CID18681280
Molecular FormulaC9H21N3O2
Molecular Weight203.29 g/mol
Exact Mass203.16
IUPAC Name1,1-bis(4-hydroxybutyl)guanidine
SMILES[H]/N=C(\N)N(CCCCO)CCCCO
InChIInChI=1S/C9H21N3O2/c10-9(11)12(5-1-3-7-13)6-2-4-8-14/h13-14H,1-8H2,(H3,10,11)
InChIKeyPQQIZTRREWYWTR-UHFFFAOYSA-N
XLogP-0.27
TPSA93.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
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(4-hydroxybutyl)guanidine?
The IUPAC name of 1,1-bis(4-hydroxybutyl)guanidine (CID 18681280) is 1,1-bis(4-hydroxybutyl)guanidine.
What is the SMILES notation for 1,1-bis(4-hydroxybutyl)guanidine?
The canonical SMILES for 1,1-bis(4-hydroxybutyl)guanidine is [H]/N=C(\N)N(CCCCO)CCCCO.
What is the InChIKey of 1,1-bis(4-hydroxybutyl)guanidine?
The InChIKey is PQQIZTRREWYWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O2/c10-9(11)12(5-1-3-7-13)6-2-4-8-14/h13-14H,1-8H2,(H3,10,11).
What are the key properties of 1,1-bis(4-hydroxybutyl)guanidine?
1,1-bis(4-hydroxybutyl)guanidine has a molecular weight of 203.29 g/mol, XLogP of -0.27, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-hydroxybutyl)guanidine is sourced from PubChem (CID 18681280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).