6,8-bis(2H-tetrazol-5-ylmethyl)tridecan-7-one

C17H30N8O — CID 67204705

IUPAC6,8-bis(2H-tetrazol-5-ylmethyl)tridecan-7-one
SMILESCCCCCC(Cc1nn[nH]n1)C(=O)C(CCCCC)Cc1nn[nH]n1
InChIInChI=1S/C17H30N8O/c1-3-5-7-9-13(11-15-18-22-23-19-15)17(26)14(10-8-6-4-2)12-16-20-24-25-21-16/h13-14H,3-12H2,1-2H3,(H,18,19,22,23)(H,20,21,24,25)
InChIKeyDDUTUCSMLIHXSY-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.46
Rot. Bonds14

About 6,8-bis(2H-tetrazol-5-ylmethyl)tridecan-7-one

6,8-bis(2H-tetrazol-5-ylmethyl)tridecan-7-one (PubChem CID 67204705) has the molecular formula C17H30N8O and a molecular weight of 362.48 g/mol. Its IUPAC name is 6,8-bis(2H-tetrazol-5-ylmethyl)tridecan-7-one.

Molecular Properties

Compound Name6,8-bis(2H-tetrazol-5-ylmethyl)tridecan-7-one
PubChem CID67204705
Molecular FormulaC17H30N8O
Molecular Weight362.48 g/mol
Exact Mass362.25
IUPAC Name6,8-bis(2H-tetrazol-5-ylmethyl)tridecan-7-one
SMILESCCCCCC(Cc1nn[nH]n1)C(=O)C(CCCCC)Cc1nn[nH]n1
InChIInChI=1S/C17H30N8O/c1-3-5-7-9-13(11-15-18-22-23-19-15)17(26)14(10-8-6-4-2)12-16-20-24-25-21-16/h13-14H,3-12H2,1-2H3,(H,18,19,22,23)(H,20,21,24,25)
InChIKeyDDUTUCSMLIHXSY-UHFFFAOYSA-N
XLogP2.46
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-bis(2H-tetrazol-5-ylmethyl)tridecan-7-one?
The IUPAC name of 6,8-bis(2H-tetrazol-5-ylmethyl)tridecan-7-one (CID 67204705) is 6,8-bis(2H-tetrazol-5-ylmethyl)tridecan-7-one.
What is the SMILES notation for 6,8-bis(2H-tetrazol-5-ylmethyl)tridecan-7-one?
The canonical SMILES for 6,8-bis(2H-tetrazol-5-ylmethyl)tridecan-7-one is CCCCCC(Cc1nn[nH]n1)C(=O)C(CCCCC)Cc1nn[nH]n1.
What is the InChIKey of 6,8-bis(2H-tetrazol-5-ylmethyl)tridecan-7-one?
The InChIKey is DDUTUCSMLIHXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N8O/c1-3-5-7-9-13(11-15-18-22-23-19-15)17(26)14(10-8-6-4-2)12-16-20-24-25-21-16/h13-14H,3-12H2,1-2H3,(H,18,19,22,23)(H,20,21,24,25).
What are the key properties of 6,8-bis(2H-tetrazol-5-ylmethyl)tridecan-7-one?
6,8-bis(2H-tetrazol-5-ylmethyl)tridecan-7-one has a molecular weight of 362.48 g/mol, XLogP of 2.46, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(2H-tetrazol-5-ylmethyl)tridecan-7-one is sourced from PubChem (CID 67204705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).