2-(6-hydroxyhexyl)-1,3-di(propan-2-yl)guanidine

C13H29N3O — CID 118456412

IUPAC2-(6-hydroxyhexyl)-1,3-di(propan-2-yl)guanidine
SMILESCC(C)NC(=NCCCCCCO)NC(C)C
InChIInChI=1S/C13H29N3O/c1-11(2)15-13(16-12(3)4)14-9-7-5-6-8-10-17/h11-12,17H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyQISYJZDGSDMXPG-UHFFFAOYSA-N
MW243.39 g/mol
LogP1.89
Rot. Bonds8

About 2-(6-hydroxyhexyl)-1,3-di(propan-2-yl)guanidine

2-(6-hydroxyhexyl)-1,3-di(propan-2-yl)guanidine (PubChem CID 118456412) has the molecular formula C13H29N3O and a molecular weight of 243.39 g/mol. Its IUPAC name is 2-(6-hydroxyhexyl)-1,3-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name2-(6-hydroxyhexyl)-1,3-di(propan-2-yl)guanidine
PubChem CID118456412
Molecular FormulaC13H29N3O
Molecular Weight243.39 g/mol
Exact Mass243.23
IUPAC Name2-(6-hydroxyhexyl)-1,3-di(propan-2-yl)guanidine
SMILESCC(C)NC(=NCCCCCCO)NC(C)C
InChIInChI=1S/C13H29N3O/c1-11(2)15-13(16-12(3)4)14-9-7-5-6-8-10-17/h11-12,17H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyQISYJZDGSDMXPG-UHFFFAOYSA-N
XLogP1.89
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 2-(6-hydroxyhexyl)-1,3-di(propan-2-yl)guanidine?
The IUPAC name of 2-(6-hydroxyhexyl)-1,3-di(propan-2-yl)guanidine (CID 118456412) is 2-(6-hydroxyhexyl)-1,3-di(propan-2-yl)guanidine.
What is the SMILES notation for 2-(6-hydroxyhexyl)-1,3-di(propan-2-yl)guanidine?
The canonical SMILES for 2-(6-hydroxyhexyl)-1,3-di(propan-2-yl)guanidine is CC(C)NC(=NCCCCCCO)NC(C)C.
What is the InChIKey of 2-(6-hydroxyhexyl)-1,3-di(propan-2-yl)guanidine?
The InChIKey is QISYJZDGSDMXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O/c1-11(2)15-13(16-12(3)4)14-9-7-5-6-8-10-17/h11-12,17H,5-10H2,1-4H3,(H2,14,15,16).
What are the key properties of 2-(6-hydroxyhexyl)-1,3-di(propan-2-yl)guanidine?
2-(6-hydroxyhexyl)-1,3-di(propan-2-yl)guanidine has a molecular weight of 243.39 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxyhexyl)-1,3-di(propan-2-yl)guanidine is sourced from PubChem (CID 118456412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).