1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide

C16H29IN6O — CID 71879100

IUPAC1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc2n1CCCCC2)NCCCOC.I
InChIInChI=1S/C16H28N6O.HI/c1-3-9-17-16(18-10-7-12-23-2)19-13-15-21-20-14-8-5-4-6-11-22(14)15;/h3H,1,4-13H2,2H3,(H2,17,18,19);1H
InChIKeyPMTGPSSBFFSDJH-UHFFFAOYSA-N
MW448.35 g/mol
LogP1.88
Rot. Bonds8

About 1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide

1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 71879100) has the molecular formula C16H29IN6O and a molecular weight of 448.35 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
PubChem CID71879100
Molecular FormulaC16H29IN6O
Molecular Weight448.35 g/mol
Exact Mass448.14
IUPAC Name1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc2n1CCCCC2)NCCCOC.I
InChIInChI=1S/C16H28N6O.HI/c1-3-9-17-16(18-10-7-12-23-2)19-13-15-21-20-14-8-5-4-6-11-22(14)15;/h3H,1,4-13H2,2H3,(H2,17,18,19);1H
InChIKeyPMTGPSSBFFSDJH-UHFFFAOYSA-N
XLogP1.88
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (CID 71879100) is 1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is C=CCN/C(=N\Cc1nnc2n1CCCCC2)NCCCOC.I.
What is the InChIKey of 1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is PMTGPSSBFFSDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O.HI/c1-3-9-17-16(18-10-7-12-23-2)19-13-15-21-20-14-8-5-4-6-11-22(14)15;/h3H,1,4-13H2,2H3,(H2,17,18,19);1H.
What are the key properties of 1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide?
1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 71879100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).