N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

C18H31IN6 — CID 111732574

IUPACN'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nnc2n1CCCCC2)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C18H30N6.HI/c1-19-17(23-12-10-18(14-23)8-4-5-9-18)20-13-16-22-21-15-7-3-2-6-11-24(15)16;/h2-14H2,1H3,(H,19,20);1H
InChIKeyCTQBBEIPZZWQPN-UHFFFAOYSA-N
MW458.39 g/mol
LogP2.96
Rot. Bonds2

About N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (PubChem CID 111732574) has the molecular formula C18H31IN6 and a molecular weight of 458.39 g/mol. Its IUPAC name is N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
PubChem CID111732574
Molecular FormulaC18H31IN6
Molecular Weight458.39 g/mol
Exact Mass458.17
IUPAC NameN'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nnc2n1CCCCC2)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C18H30N6.HI/c1-19-17(23-12-10-18(14-23)8-4-5-9-18)20-13-16-22-21-15-7-3-2-6-11-24(15)16;/h2-14H2,1H3,(H,19,20);1H
InChIKeyCTQBBEIPZZWQPN-UHFFFAOYSA-N
XLogP2.96
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733014
N',3-dimethyl-3-propyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109490883
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488717
N',3-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide
CID 111145320
2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 119117483
N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144026
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744931
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119143013
N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733022
2-methyl-1-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111226565
2-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111180132
N'-methyl-N-(2-piperidin-1-ylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745057

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (CID 111732574) is N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is C/N=C(\NCc1nnc2n1CCCCC2)N1CCC2(CCCC2)C1.I.
What is the InChIKey of N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The InChIKey is CTQBBEIPZZWQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6.HI/c1-19-17(23-12-10-18(14-23)8-4-5-9-18)20-13-16-22-21-15-7-3-2-6-11-24(15)16;/h2-14H2,1H3,(H,19,20);1H.
What are the key properties of N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111732574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).