1,1-dicyclohexyl-2,3-bis(2-ethylhexyl)guanidine

C29H57N3 — CID 19826641

IUPAC1,1-dicyclohexyl-2,3-bis(2-ethylhexyl)guanidine
SMILESCCCCC(CC)C/N=C(\NCC(CC)CCCC)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C29H57N3/c1-5-9-17-25(7-3)23-30-29(31-24-26(8-4)18-10-6-2)32(27-19-13-11-14-20-27)28-21-15-12-16-22-28/h25-28H,5-24H2,1-4H3,(H,30,31)
InChIKeyOWLSVRWWSJSKEZ-UHFFFAOYSA-N
MW447.80 g/mol
LogP8.33
Rot. Bonds14

About 1,1-dicyclohexyl-2,3-bis(2-ethylhexyl)guanidine

1,1-dicyclohexyl-2,3-bis(2-ethylhexyl)guanidine (PubChem CID 19826641) has the molecular formula C29H57N3 and a molecular weight of 447.80 g/mol. Its IUPAC name is 1,1-dicyclohexyl-2,3-bis(2-ethylhexyl)guanidine.

Molecular Properties

Compound Name1,1-dicyclohexyl-2,3-bis(2-ethylhexyl)guanidine
PubChem CID19826641
Molecular FormulaC29H57N3
Molecular Weight447.80 g/mol
Exact Mass447.46
IUPAC Name1,1-dicyclohexyl-2,3-bis(2-ethylhexyl)guanidine
SMILESCCCCC(CC)C/N=C(\NCC(CC)CCCC)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C29H57N3/c1-5-9-17-25(7-3)23-30-29(31-24-26(8-4)18-10-6-2)32(27-19-13-11-14-20-27)28-21-15-12-16-22-28/h25-28H,5-24H2,1-4H3,(H,30,31)
InChIKeyOWLSVRWWSJSKEZ-UHFFFAOYSA-N
XLogP8.33
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.80
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1,1-dicyclohexyl-2,3-bis(2-ethylhexyl)guanidine?
The IUPAC name of 1,1-dicyclohexyl-2,3-bis(2-ethylhexyl)guanidine (CID 19826641) is 1,1-dicyclohexyl-2,3-bis(2-ethylhexyl)guanidine.
What is the SMILES notation for 1,1-dicyclohexyl-2,3-bis(2-ethylhexyl)guanidine?
The canonical SMILES for 1,1-dicyclohexyl-2,3-bis(2-ethylhexyl)guanidine is CCCCC(CC)C/N=C(\NCC(CC)CCCC)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1,1-dicyclohexyl-2,3-bis(2-ethylhexyl)guanidine?
The InChIKey is OWLSVRWWSJSKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N3/c1-5-9-17-25(7-3)23-30-29(31-24-26(8-4)18-10-6-2)32(27-19-13-11-14-20-27)28-21-15-12-16-22-28/h25-28H,5-24H2,1-4H3,(H,30,31).
What are the key properties of 1,1-dicyclohexyl-2,3-bis(2-ethylhexyl)guanidine?
1,1-dicyclohexyl-2,3-bis(2-ethylhexyl)guanidine has a molecular weight of 447.80 g/mol, XLogP of 8.33, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dicyclohexyl-2,3-bis(2-ethylhexyl)guanidine is sourced from PubChem (CID 19826641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).