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

C17H31IN6 — CID 75532653

IUPACN-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc2n1CCCCC2)N1CCCC1.I
InChIInChI=1S/C17H30N6.HI/c1-2-3-10-18-17(22-11-7-8-12-22)19-14-16-21-20-15-9-5-4-6-13-23(15)16;/h2-14H2,1H3,(H,18,19);1H
InChIKeyMRUXCXOTEPZFHW-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.96
Rot. Bonds5

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

N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 75532653) has the molecular formula C17H31IN6 and a molecular weight of 446.38 g/mol. Its IUPAC name is N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID75532653
Molecular FormulaC17H31IN6
Molecular Weight446.38 g/mol
Exact Mass446.17
IUPAC NameN-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc2n1CCCCC2)N1CCCC1.I
InChIInChI=1S/C17H30N6.HI/c1-2-3-10-18-17(22-11-7-8-12-22)19-14-16-21-20-15-9-5-4-6-13-23(15)16;/h2-14H2,1H3,(H,18,19);1H
InChIKeyMRUXCXOTEPZFHW-UHFFFAOYSA-N
XLogP2.96
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 75532653) is N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCCCN/C(=N\Cc1nnc2n1CCCCC2)N1CCCC1.I.
What is the InChIKey of N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is MRUXCXOTEPZFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6.HI/c1-2-3-10-18-17(22-11-7-8-12-22)19-14-16-21-20-15-9-5-4-6-13-23(15)16;/h2-14H2,1H3,(H,18,19);1H.
What are the key properties of N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 75532653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).