2-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-1-(3,3-dimethylcyclohexyl)guanidine

C30H61N7 — CID 15753755

IUPAC2-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-1-(3,3-dimethylcyclohexyl)guanidine
SMILESCC1(C)CCCC(N/C(N)=N/CCCCCCNCCCCCC/N=C(\N)NC2CCCC(C)(C)C2)C1
InChIInChI=1S/C30H61N7/c1-29(2)17-13-15-25(23-29)36-27(31)34-21-11-7-5-9-19-33-20-10-6-8-12-22-35-28(32)37-26-16-14-18-30(3,4)24-26/h25-26,33H,5-24H2,1-4H3,(H3,31,34,36)(H3,32,35,37)
InChIKeyYTBCCKUDSHHJGC-UHFFFAOYSA-N
MW519.87 g/mol
LogP5.44
Rot. Bonds16

About 2-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-1-(3,3-dimethylcyclohexyl)guanidine

2-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-1-(3,3-dimethylcyclohexyl)guanidine (PubChem CID 15753755) has the molecular formula C30H61N7 and a molecular weight of 519.87 g/mol. Its IUPAC name is 2-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-1-(3,3-dimethylcyclohexyl)guanidine.

Molecular Properties

Compound Name2-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-1-(3,3-dimethylcyclohexyl)guanidine
PubChem CID15753755
Molecular FormulaC30H61N7
Molecular Weight519.87 g/mol
Exact Mass519.50
IUPAC Name2-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-1-(3,3-dimethylcyclohexyl)guanidine
SMILESCC1(C)CCCC(N/C(N)=N/CCCCCCNCCCCCC/N=C(\N)NC2CCCC(C)(C)C2)C1
InChIInChI=1S/C30H61N7/c1-29(2)17-13-15-25(23-29)36-27(31)34-21-11-7-5-9-19-33-20-10-6-8-12-22-35-28(32)37-26-16-14-18-30(3,4)24-26/h25-26,33H,5-24H2,1-4H3,(H3,31,34,36)(H3,32,35,37)
InChIKeyYTBCCKUDSHHJGC-UHFFFAOYSA-N
XLogP5.44
TPSA112.85 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.87
LogP ≤ 55.44
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 2-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-1-(3,3-dimethylcyclohexyl)guanidine?
The IUPAC name of 2-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-1-(3,3-dimethylcyclohexyl)guanidine (CID 15753755) is 2-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-1-(3,3-dimethylcyclohexyl)guanidine.
What is the SMILES notation for 2-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-1-(3,3-dimethylcyclohexyl)guanidine?
The canonical SMILES for 2-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-1-(3,3-dimethylcyclohexyl)guanidine is CC1(C)CCCC(N/C(N)=N/CCCCCCNCCCCCC/N=C(\N)NC2CCCC(C)(C)C2)C1.
What is the InChIKey of 2-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-1-(3,3-dimethylcyclohexyl)guanidine?
The InChIKey is YTBCCKUDSHHJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61N7/c1-29(2)17-13-15-25(23-29)36-27(31)34-21-11-7-5-9-19-33-20-10-6-8-12-22-35-28(32)37-26-16-14-18-30(3,4)24-26/h25-26,33H,5-24H2,1-4H3,(H3,31,34,36)(H3,32,35,37).
What are the key properties of 2-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-1-(3,3-dimethylcyclohexyl)guanidine?
2-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-1-(3,3-dimethylcyclohexyl)guanidine has a molecular weight of 519.87 g/mol, XLogP of 5.44, 16 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-1-(3,3-dimethylcyclohexyl)guanidine is sourced from PubChem (CID 15753755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).