1-[6-[6-[[amino-(prop-2-ynylamino)methylidene]amino]hexylamino]hexyl]-2-prop-2-ynylguanidine

C20H37N7 — CID 176517604

IUPAC1-[6-[6-[[amino-(prop-2-ynylamino)methylidene]amino]hexylamino]hexyl]-2-prop-2-ynylguanidine
SMILESC#CC/N=C(\N)NCCCCCCNCCCCCC/N=C(\N)NCC#C
InChIInChI=1S/C20H37N7/c1-3-13-24-19(21)26-17-11-7-5-9-15-23-16-10-6-8-12-18-27-20(22)25-14-4-2/h1-2,23H,5-18H2,(H3,21,24,26)(H3,22,25,27)
InChIKeyOZKIUNAFEPXMSK-UHFFFAOYSA-N
MW375.57 g/mol
LogP0.77
Rot. Bonds16

About 1-[6-[6-[[amino-(prop-2-ynylamino)methylidene]amino]hexylamino]hexyl]-2-prop-2-ynylguanidine

1-[6-[6-[[amino-(prop-2-ynylamino)methylidene]amino]hexylamino]hexyl]-2-prop-2-ynylguanidine (PubChem CID 176517604) has the molecular formula C20H37N7 and a molecular weight of 375.57 g/mol. Its IUPAC name is 1-[6-[6-[[amino-(prop-2-ynylamino)methylidene]amino]hexylamino]hexyl]-2-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-[6-[6-[[amino-(prop-2-ynylamino)methylidene]amino]hexylamino]hexyl]-2-prop-2-ynylguanidine
PubChem CID176517604
Molecular FormulaC20H37N7
Molecular Weight375.57 g/mol
Exact Mass375.31
IUPAC Name1-[6-[6-[[amino-(prop-2-ynylamino)methylidene]amino]hexylamino]hexyl]-2-prop-2-ynylguanidine
SMILESC#CC/N=C(\N)NCCCCCCNCCCCCC/N=C(\N)NCC#C
InChIInChI=1S/C20H37N7/c1-3-13-24-19(21)26-17-11-7-5-9-15-23-16-10-6-8-12-18-27-20(22)25-14-4-2/h1-2,23H,5-18H2,(H3,21,24,26)(H3,22,25,27)
InChIKeyOZKIUNAFEPXMSK-UHFFFAOYSA-N
XLogP0.77
TPSA112.85 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.57
LogP ≤ 50.77
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': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[6-[6-[[amino-(prop-2-ynylamino)methylidene]amino]hexylamino]hexyl]-2-prop-2-ynylguanidine with MolForge

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Related Compounds

2-[8-(8-carbamimidamidooctylamino)octyl]-1-prop-2-ynylguanidine;tris(2,2,2-trifluoroacetic acid)
CID 176541692
1-ethyl-2-hex-5-ynylguanidine
CID 103757239
(2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid
CID 135512453
2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
CID 111023661
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564
1-ethyl-2-nonylguanidine
CID 111034740
1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032081
1-(4-ethoxybutyl)-2-hexylguanidine
CID 111059587
2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059756
2-[8-[8-(diaminomethylideneamino)octylamino]octyl]-1-(2-methylprop-1-enyl)guanidine
CID 46845149
1,2-dibutylguanidine;phosphoric acid
CID 166600390
1-[6-[6-[[amino-[(3,3-dimethylcyclohexyl)amino]methylidene]amino]hexylamino]hexyl]-2-(3,3-dimethylcyclohexyl)guanidine;dihydroiodide
CID 176543865

Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[[amino-(prop-2-ynylamino)methylidene]amino]hexylamino]hexyl]-2-prop-2-ynylguanidine?
The IUPAC name of 1-[6-[6-[[amino-(prop-2-ynylamino)methylidene]amino]hexylamino]hexyl]-2-prop-2-ynylguanidine (CID 176517604) is 1-[6-[6-[[amino-(prop-2-ynylamino)methylidene]amino]hexylamino]hexyl]-2-prop-2-ynylguanidine.
What is the SMILES notation for 1-[6-[6-[[amino-(prop-2-ynylamino)methylidene]amino]hexylamino]hexyl]-2-prop-2-ynylguanidine?
The canonical SMILES for 1-[6-[6-[[amino-(prop-2-ynylamino)methylidene]amino]hexylamino]hexyl]-2-prop-2-ynylguanidine is C#CC/N=C(\N)NCCCCCCNCCCCCC/N=C(\N)NCC#C.
What is the InChIKey of 1-[6-[6-[[amino-(prop-2-ynylamino)methylidene]amino]hexylamino]hexyl]-2-prop-2-ynylguanidine?
The InChIKey is OZKIUNAFEPXMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7/c1-3-13-24-19(21)26-17-11-7-5-9-15-23-16-10-6-8-12-18-27-20(22)25-14-4-2/h1-2,23H,5-18H2,(H3,21,24,26)(H3,22,25,27).
What are the key properties of 1-[6-[6-[[amino-(prop-2-ynylamino)methylidene]amino]hexylamino]hexyl]-2-prop-2-ynylguanidine?
1-[6-[6-[[amino-(prop-2-ynylamino)methylidene]amino]hexylamino]hexyl]-2-prop-2-ynylguanidine has a molecular weight of 375.57 g/mol, XLogP of 0.77, 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-(prop-2-ynylamino)methylidene]amino]hexylamino]hexyl]-2-prop-2-ynylguanidine is sourced from PubChem (CID 176517604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).