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

C30H63I2N7 — CID 176543865

IUPAC1-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-2-(3,3-dimethylcyclohexyl)guanidine;dihydroiodide
SMILESCC1(C)CCCC(/N=C(\N)NCCCCCCNCCCCCC/N=C(\N)NC2CCCC(C)(C)C2)C1.I.I
InChIInChI=1S/C30H61N7.2HI/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);2*1H
InChIKeyLNEPTHFGVAKVTN-UHFFFAOYSA-N
MW775.69 g/mol
LogP6.68
Rot. Bonds16

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

1-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-2-(3,3-dimethylcyclohexyl)guanidine;dihydroiodide (PubChem CID 176543865) has the molecular formula C30H63I2N7 and a molecular weight of 775.69 g/mol. Its IUPAC name is 1-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-2-(3,3-dimethylcyclohexyl)guanidine;dihydroiodide.

Molecular Properties

Compound Name1-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-2-(3,3-dimethylcyclohexyl)guanidine;dihydroiodide
PubChem CID176543865
Molecular FormulaC30H63I2N7
Molecular Weight775.69 g/mol
Exact Mass775.32
IUPAC Name1-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-2-(3,3-dimethylcyclohexyl)guanidine;dihydroiodide
SMILESCC1(C)CCCC(/N=C(\N)NCCCCCCNCCCCCC/N=C(\N)NC2CCCC(C)(C)C2)C1.I.I
InChIInChI=1S/C30H61N7.2HI/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);2*1H
InChIKeyLNEPTHFGVAKVTN-UHFFFAOYSA-N
XLogP6.68
TPSA112.85 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.69
LogP ≤ 56.68
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-2-(3,3-dimethylcyclohexyl)guanidine;dihydroiodide?
The IUPAC name of 1-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-2-(3,3-dimethylcyclohexyl)guanidine;dihydroiodide (CID 176543865) is 1-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-2-(3,3-dimethylcyclohexyl)guanidine;dihydroiodide.
What is the SMILES notation for 1-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-2-(3,3-dimethylcyclohexyl)guanidine;dihydroiodide?
The canonical SMILES for 1-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-2-(3,3-dimethylcyclohexyl)guanidine;dihydroiodide is CC1(C)CCCC(/N=C(\N)NCCCCCCNCCCCCC/N=C(\N)NC2CCCC(C)(C)C2)C1.I.I.
What is the InChIKey of 1-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-2-(3,3-dimethylcyclohexyl)guanidine;dihydroiodide?
The InChIKey is LNEPTHFGVAKVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61N7.2HI/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);2*1H.
What are the key properties of 1-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-2-(3,3-dimethylcyclohexyl)guanidine;dihydroiodide?
1-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-2-(3,3-dimethylcyclohexyl)guanidine;dihydroiodide has a molecular weight of 775.69 g/mol, XLogP of 6.68, 16 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-2-(3,3-dimethylcyclohexyl)guanidine;dihydroiodide is sourced from PubChem (CID 176543865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).