1,3-dicyclohexyl-2-[2-[3-[(N,N'-dicyclohexylcarbamimidoyl)amino]propylamino]ethyl]guanidine

C31H59N7 — CID 176544057

IUPAC1,3-dicyclohexyl-2-[2-[3-[(N,N'-dicyclohexylcarbamimidoyl)amino]propylamino]ethyl]guanidine
SMILESC1CCC(/N=C(\NCCCNCCN=C(NC2CCCCC2)NC2CCCCC2)NC2CCCCC2)CC1
InChIInChI=1S/C31H59N7/c1-5-14-26(15-6-1)35-30(36-27-16-7-2-8-17-27)33-23-13-22-32-24-25-34-31(37-28-18-9-3-10-19-28)38-29-20-11-4-12-21-29/h26-29,32H,1-25H2,(H2,33,35,36)(H2,34,37,38)
InChIKeyWGYDKONQGBACMT-UHFFFAOYSA-N
MW529.86 g/mol
LogP5.37
Rot. Bonds11

About 1,3-dicyclohexyl-2-[2-[3-[(N,N'-dicyclohexylcarbamimidoyl)amino]propylamino]ethyl]guanidine

1,3-dicyclohexyl-2-[2-[3-[(N,N'-dicyclohexylcarbamimidoyl)amino]propylamino]ethyl]guanidine (PubChem CID 176544057) has the molecular formula C31H59N7 and a molecular weight of 529.86 g/mol. Its IUPAC name is 1,3-dicyclohexyl-2-[2-[3-[(N,N'-dicyclohexylcarbamimidoyl)amino]propylamino]ethyl]guanidine.

Molecular Properties

Compound Name1,3-dicyclohexyl-2-[2-[3-[(N,N'-dicyclohexylcarbamimidoyl)amino]propylamino]ethyl]guanidine
PubChem CID176544057
Molecular FormulaC31H59N7
Molecular Weight529.86 g/mol
Exact Mass529.48
IUPAC Name1,3-dicyclohexyl-2-[2-[3-[(N,N'-dicyclohexylcarbamimidoyl)amino]propylamino]ethyl]guanidine
SMILESC1CCC(/N=C(\NCCCNCCN=C(NC2CCCCC2)NC2CCCCC2)NC2CCCCC2)CC1
InChIInChI=1S/C31H59N7/c1-5-14-26(15-6-1)35-30(36-27-16-7-2-8-17-27)33-23-13-22-32-24-25-34-31(37-28-18-9-3-10-19-28)38-29-20-11-4-12-21-29/h26-29,32H,1-25H2,(H2,33,35,36)(H2,34,37,38)
InChIKeyWGYDKONQGBACMT-UHFFFAOYSA-N
XLogP5.37
TPSA84.87 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.86
LogP ≤ 55.37
H-Bond Donors ≤ 55
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 1,3-dicyclohexyl-2-[2-[3-[(N,N'-dicyclohexylcarbamimidoyl)amino]propylamino]ethyl]guanidine?
The IUPAC name of 1,3-dicyclohexyl-2-[2-[3-[(N,N'-dicyclohexylcarbamimidoyl)amino]propylamino]ethyl]guanidine (CID 176544057) is 1,3-dicyclohexyl-2-[2-[3-[(N,N'-dicyclohexylcarbamimidoyl)amino]propylamino]ethyl]guanidine.
What is the SMILES notation for 1,3-dicyclohexyl-2-[2-[3-[(N,N'-dicyclohexylcarbamimidoyl)amino]propylamino]ethyl]guanidine?
The canonical SMILES for 1,3-dicyclohexyl-2-[2-[3-[(N,N'-dicyclohexylcarbamimidoyl)amino]propylamino]ethyl]guanidine is C1CCC(/N=C(\NCCCNCCN=C(NC2CCCCC2)NC2CCCCC2)NC2CCCCC2)CC1.
What is the InChIKey of 1,3-dicyclohexyl-2-[2-[3-[(N,N'-dicyclohexylcarbamimidoyl)amino]propylamino]ethyl]guanidine?
The InChIKey is WGYDKONQGBACMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59N7/c1-5-14-26(15-6-1)35-30(36-27-16-7-2-8-17-27)33-23-13-22-32-24-25-34-31(37-28-18-9-3-10-19-28)38-29-20-11-4-12-21-29/h26-29,32H,1-25H2,(H2,33,35,36)(H2,34,37,38).
What are the key properties of 1,3-dicyclohexyl-2-[2-[3-[(N,N'-dicyclohexylcarbamimidoyl)amino]propylamino]ethyl]guanidine?
1,3-dicyclohexyl-2-[2-[3-[(N,N'-dicyclohexylcarbamimidoyl)amino]propylamino]ethyl]guanidine has a molecular weight of 529.86 g/mol, XLogP of 5.37, 11 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-2-[2-[3-[(N,N'-dicyclohexylcarbamimidoyl)amino]propylamino]ethyl]guanidine is sourced from PubChem (CID 176544057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).