1,2-bis(1-hydroxyhexan-2-yl)guanidine

C13H29N3O2 — CID 23103903

IUPAC1,2-bis(1-hydroxyhexan-2-yl)guanidine
SMILESCCCCC(CO)/N=C(\N)NC(CO)CCCC
InChIInChI=1S/C13H29N3O2/c1-3-5-7-11(9-17)15-13(14)16-12(10-18)8-6-4-2/h11-12,17-18H,3-10H2,1-2H3,(H3,14,15,16)
InChIKeyKJRYGGNZQQBNFQ-UHFFFAOYSA-N
MW259.39 g/mol
LogP0.99
Rot. Bonds10

About 1,2-bis(1-hydroxyhexan-2-yl)guanidine

1,2-bis(1-hydroxyhexan-2-yl)guanidine (PubChem CID 23103903) has the molecular formula C13H29N3O2 and a molecular weight of 259.39 g/mol. Its IUPAC name is 1,2-bis(1-hydroxyhexan-2-yl)guanidine.

Molecular Properties

Compound Name1,2-bis(1-hydroxyhexan-2-yl)guanidine
PubChem CID23103903
Molecular FormulaC13H29N3O2
Molecular Weight259.39 g/mol
Exact Mass259.23
IUPAC Name1,2-bis(1-hydroxyhexan-2-yl)guanidine
SMILESCCCCC(CO)/N=C(\N)NC(CO)CCCC
InChIInChI=1S/C13H29N3O2/c1-3-5-7-11(9-17)15-13(14)16-12(10-18)8-6-4-2/h11-12,17-18H,3-10H2,1-2H3,(H3,14,15,16)
InChIKeyKJRYGGNZQQBNFQ-UHFFFAOYSA-N
XLogP0.99
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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(1-hydroxyhexan-2-yl)guanidine?
The IUPAC name of 1,2-bis(1-hydroxyhexan-2-yl)guanidine (CID 23103903) is 1,2-bis(1-hydroxyhexan-2-yl)guanidine.
What is the SMILES notation for 1,2-bis(1-hydroxyhexan-2-yl)guanidine?
The canonical SMILES for 1,2-bis(1-hydroxyhexan-2-yl)guanidine is CCCCC(CO)/N=C(\N)NC(CO)CCCC.
What is the InChIKey of 1,2-bis(1-hydroxyhexan-2-yl)guanidine?
The InChIKey is KJRYGGNZQQBNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2/c1-3-5-7-11(9-17)15-13(14)16-12(10-18)8-6-4-2/h11-12,17-18H,3-10H2,1-2H3,(H3,14,15,16).
What are the key properties of 1,2-bis(1-hydroxyhexan-2-yl)guanidine?
1,2-bis(1-hydroxyhexan-2-yl)guanidine has a molecular weight of 259.39 g/mol, XLogP of 0.99, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(1-hydroxyhexan-2-yl)guanidine is sourced from PubChem (CID 23103903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).