7-(2-imino-1-piperidin-4-ylheptoxy)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride

C22H37Cl2N5O — CID 87954596

IUPAC7-(2-imino-1-piperidin-4-ylheptoxy)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\CCCCC)C(Oc1ccc2c(c1)CN(/C(N)=N/[H])CC2)C1CCNCC1
InChIInChI=1S/C22H35N5O.2ClH/c1-2-3-4-5-20(23)21(17-8-11-26-12-9-17)28-19-7-6-16-10-13-27(22(24)25)15-18(16)14-19;;/h6-7,14,17,21,23,26H,2-5,8-13,15H2,1H3,(H3,24,25);2*1H/b23-20+;;
InChIKeyXVVZRAGERWZNIJ-JBKNFAMTSA-N
MW458.48 g/mol
LogP4.13
Rot. Bonds8

About 7-(2-imino-1-piperidin-4-ylheptoxy)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride

7-(2-imino-1-piperidin-4-ylheptoxy)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride (PubChem CID 87954596) has the molecular formula C22H37Cl2N5O and a molecular weight of 458.48 g/mol. Its IUPAC name is 7-(2-imino-1-piperidin-4-ylheptoxy)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name7-(2-imino-1-piperidin-4-ylheptoxy)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
PubChem CID87954596
Molecular FormulaC22H37Cl2N5O
Molecular Weight458.48 g/mol
Exact Mass457.24
IUPAC Name7-(2-imino-1-piperidin-4-ylheptoxy)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\CCCCC)C(Oc1ccc2c(c1)CN(/C(N)=N/[H])CC2)C1CCNCC1
InChIInChI=1S/C22H35N5O.2ClH/c1-2-3-4-5-20(23)21(17-8-11-26-12-9-17)28-19-7-6-16-10-13-27(22(24)25)15-18(16)14-19;;/h6-7,14,17,21,23,26H,2-5,8-13,15H2,1H3,(H3,24,25);2*1H/b23-20+;;
InChIKeyXVVZRAGERWZNIJ-JBKNFAMTSA-N
XLogP4.13
TPSA98.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.13
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-imino-1-piperidin-4-ylheptoxy)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
The IUPAC name of 7-(2-imino-1-piperidin-4-ylheptoxy)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride (CID 87954596) is 7-(2-imino-1-piperidin-4-ylheptoxy)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride.
What is the SMILES notation for 7-(2-imino-1-piperidin-4-ylheptoxy)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
The canonical SMILES for 7-(2-imino-1-piperidin-4-ylheptoxy)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\CCCCC)C(Oc1ccc2c(c1)CN(/C(N)=N/[H])CC2)C1CCNCC1.
What is the InChIKey of 7-(2-imino-1-piperidin-4-ylheptoxy)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
The InChIKey is XVVZRAGERWZNIJ-JBKNFAMTSA-N. The full InChI is InChI=1S/C22H35N5O.2ClH/c1-2-3-4-5-20(23)21(17-8-11-26-12-9-17)28-19-7-6-16-10-13-27(22(24)25)15-18(16)14-19;;/h6-7,14,17,21,23,26H,2-5,8-13,15H2,1H3,(H3,24,25);2*1H/b23-20+;;.
What are the key properties of 7-(2-imino-1-piperidin-4-ylheptoxy)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
7-(2-imino-1-piperidin-4-ylheptoxy)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride has a molecular weight of 458.48 g/mol, XLogP of 4.13, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-imino-1-piperidin-4-ylheptoxy)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 87954596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).