1,5-bis(1H-imidazol-5-ylmethyl)-1,5-diazocane

C14H22N6 — CID 71447015

IUPAC1,5-bis(1H-imidazol-5-ylmethyl)-1,5-diazocane
SMILESc1ncc(CN2CCCN(Cc3cnc[nH]3)CCC2)[nH]1
InChIInChI=1S/C14H22N6/c1-3-19(9-13-7-15-11-17-13)5-2-6-20(4-1)10-14-8-16-12-18-14/h7-8,11-12H,1-6,9-10H2,(H,15,17)(H,16,18)
InChIKeyULGOCIZWLIKJNH-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.23
Rot. Bonds4

About 1,5-bis(1H-imidazol-5-ylmethyl)-1,5-diazocane

1,5-bis(1H-imidazol-5-ylmethyl)-1,5-diazocane (PubChem CID 71447015) has the molecular formula C14H22N6 and a molecular weight of 274.37 g/mol. Its IUPAC name is 1,5-bis(1H-imidazol-5-ylmethyl)-1,5-diazocane.

Molecular Properties

Compound Name1,5-bis(1H-imidazol-5-ylmethyl)-1,5-diazocane
PubChem CID71447015
Molecular FormulaC14H22N6
Molecular Weight274.37 g/mol
Exact Mass274.19
IUPAC Name1,5-bis(1H-imidazol-5-ylmethyl)-1,5-diazocane
SMILESc1ncc(CN2CCCN(Cc3cnc[nH]3)CCC2)[nH]1
InChIInChI=1S/C14H22N6/c1-3-19(9-13-7-15-11-17-13)5-2-6-20(4-1)10-14-8-16-12-18-14/h7-8,11-12H,1-6,9-10H2,(H,15,17)(H,16,18)
InChIKeyULGOCIZWLIKJNH-UHFFFAOYSA-N
XLogP1.23
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 174338495
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1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane
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CID 154760047
1-(1H-imidazol-5-ylmethyl)-N-methylpiperidin-4-amine
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4-(1H-imidazol-5-ylmethyl)piperazin-2-one
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4-benzyl-1-(1H-imidazol-5-ylmethyl)piperidine
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CID 99962032

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(1H-imidazol-5-ylmethyl)-1,5-diazocane?
The IUPAC name of 1,5-bis(1H-imidazol-5-ylmethyl)-1,5-diazocane (CID 71447015) is 1,5-bis(1H-imidazol-5-ylmethyl)-1,5-diazocane.
What is the SMILES notation for 1,5-bis(1H-imidazol-5-ylmethyl)-1,5-diazocane?
The canonical SMILES for 1,5-bis(1H-imidazol-5-ylmethyl)-1,5-diazocane is c1ncc(CN2CCCN(Cc3cnc[nH]3)CCC2)[nH]1.
What is the InChIKey of 1,5-bis(1H-imidazol-5-ylmethyl)-1,5-diazocane?
The InChIKey is ULGOCIZWLIKJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6/c1-3-19(9-13-7-15-11-17-13)5-2-6-20(4-1)10-14-8-16-12-18-14/h7-8,11-12H,1-6,9-10H2,(H,15,17)(H,16,18).
What are the key properties of 1,5-bis(1H-imidazol-5-ylmethyl)-1,5-diazocane?
1,5-bis(1H-imidazol-5-ylmethyl)-1,5-diazocane has a molecular weight of 274.37 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(1H-imidazol-5-ylmethyl)-1,5-diazocane is sourced from PubChem (CID 71447015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).