2,12-dimethyl-2,12-bis(2H-tetrazol-5-yl)tridecan-7-one

C17H30N8O — CID 23431373

IUPAC2,12-dimethyl-2,12-bis(2H-tetrazol-5-yl)tridecan-7-one
SMILESCC(C)(CCCCC(=O)CCCCC(C)(C)c1nn[nH]n1)c1nn[nH]n1
InChIInChI=1S/C17H30N8O/c1-16(2,14-18-22-23-19-14)11-7-5-9-13(26)10-6-8-12-17(3,4)15-20-24-25-21-15/h5-12H2,1-4H3,(H,18,19,22,23)(H,20,21,24,25)
InChIKeyPGWMQRLZQYOZHM-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.66
Rot. Bonds12

About 2,12-dimethyl-2,12-bis(2H-tetrazol-5-yl)tridecan-7-one

2,12-dimethyl-2,12-bis(2H-tetrazol-5-yl)tridecan-7-one (PubChem CID 23431373) has the molecular formula C17H30N8O and a molecular weight of 362.48 g/mol. Its IUPAC name is 2,12-dimethyl-2,12-bis(2H-tetrazol-5-yl)tridecan-7-one.

Molecular Properties

Compound Name2,12-dimethyl-2,12-bis(2H-tetrazol-5-yl)tridecan-7-one
PubChem CID23431373
Molecular FormulaC17H30N8O
Molecular Weight362.48 g/mol
Exact Mass362.25
IUPAC Name2,12-dimethyl-2,12-bis(2H-tetrazol-5-yl)tridecan-7-one
SMILESCC(C)(CCCCC(=O)CCCCC(C)(C)c1nn[nH]n1)c1nn[nH]n1
InChIInChI=1S/C17H30N8O/c1-16(2,14-18-22-23-19-14)11-7-5-9-13(26)10-6-8-12-17(3,4)15-20-24-25-21-15/h5-12H2,1-4H3,(H,18,19,22,23)(H,20,21,24,25)
InChIKeyPGWMQRLZQYOZHM-UHFFFAOYSA-N
XLogP2.66
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.66
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 2,12-dimethyl-2,12-bis(2H-tetrazol-5-yl)tridecan-7-one?
The IUPAC name of 2,12-dimethyl-2,12-bis(2H-tetrazol-5-yl)tridecan-7-one (CID 23431373) is 2,12-dimethyl-2,12-bis(2H-tetrazol-5-yl)tridecan-7-one.
What is the SMILES notation for 2,12-dimethyl-2,12-bis(2H-tetrazol-5-yl)tridecan-7-one?
The canonical SMILES for 2,12-dimethyl-2,12-bis(2H-tetrazol-5-yl)tridecan-7-one is CC(C)(CCCCC(=O)CCCCC(C)(C)c1nn[nH]n1)c1nn[nH]n1.
What is the InChIKey of 2,12-dimethyl-2,12-bis(2H-tetrazol-5-yl)tridecan-7-one?
The InChIKey is PGWMQRLZQYOZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N8O/c1-16(2,14-18-22-23-19-14)11-7-5-9-13(26)10-6-8-12-17(3,4)15-20-24-25-21-15/h5-12H2,1-4H3,(H,18,19,22,23)(H,20,21,24,25).
What are the key properties of 2,12-dimethyl-2,12-bis(2H-tetrazol-5-yl)tridecan-7-one?
2,12-dimethyl-2,12-bis(2H-tetrazol-5-yl)tridecan-7-one has a molecular weight of 362.48 g/mol, XLogP of 2.66, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-dimethyl-2,12-bis(2H-tetrazol-5-yl)tridecan-7-one is sourced from PubChem (CID 23431373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).