1-[2-methyl-6-[3-[5-methyl-5-(tetrazol-1-yl)hexoxy]propoxy]hexan-2-yl]tetrazole

C19H36N8O2 — CID 22737255

IUPAC1-[2-methyl-6-[3-[5-methyl-5-(tetrazol-1-yl)hexoxy]propoxy]hexan-2-yl]tetrazole
SMILESCC(C)(CCCCOCCCOCCCCC(C)(C)n1cnnn1)n1cnnn1
InChIInChI=1S/C19H36N8O2/c1-18(2,26-16-20-22-24-26)10-5-7-12-28-14-9-15-29-13-8-6-11-19(3,4)27-17-21-23-25-27/h16-17H,5-15H2,1-4H3
InChIKeyKMQQRORRHHCDCL-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.59
Rot. Bonds16

About 1-[2-methyl-6-[3-[5-methyl-5-(tetrazol-1-yl)hexoxy]propoxy]hexan-2-yl]tetrazole

1-[2-methyl-6-[3-[5-methyl-5-(tetrazol-1-yl)hexoxy]propoxy]hexan-2-yl]tetrazole (PubChem CID 22737255) has the molecular formula C19H36N8O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-[2-methyl-6-[3-[5-methyl-5-(tetrazol-1-yl)hexoxy]propoxy]hexan-2-yl]tetrazole.

Molecular Properties

Compound Name1-[2-methyl-6-[3-[5-methyl-5-(tetrazol-1-yl)hexoxy]propoxy]hexan-2-yl]tetrazole
PubChem CID22737255
Molecular FormulaC19H36N8O2
Molecular Weight408.55 g/mol
Exact Mass408.30
IUPAC Name1-[2-methyl-6-[3-[5-methyl-5-(tetrazol-1-yl)hexoxy]propoxy]hexan-2-yl]tetrazole
SMILESCC(C)(CCCCOCCCOCCCCC(C)(C)n1cnnn1)n1cnnn1
InChIInChI=1S/C19H36N8O2/c1-18(2,26-16-20-22-24-26)10-5-7-12-28-14-9-15-29-13-8-6-11-19(3,4)27-17-21-23-25-27/h16-17H,5-15H2,1-4H3
InChIKeyKMQQRORRHHCDCL-UHFFFAOYSA-N
XLogP2.59
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 1-[2-methyl-6-[3-[5-methyl-5-(tetrazol-1-yl)hexoxy]propoxy]hexan-2-yl]tetrazole?
The IUPAC name of 1-[2-methyl-6-[3-[5-methyl-5-(tetrazol-1-yl)hexoxy]propoxy]hexan-2-yl]tetrazole (CID 22737255) is 1-[2-methyl-6-[3-[5-methyl-5-(tetrazol-1-yl)hexoxy]propoxy]hexan-2-yl]tetrazole.
What is the SMILES notation for 1-[2-methyl-6-[3-[5-methyl-5-(tetrazol-1-yl)hexoxy]propoxy]hexan-2-yl]tetrazole?
The canonical SMILES for 1-[2-methyl-6-[3-[5-methyl-5-(tetrazol-1-yl)hexoxy]propoxy]hexan-2-yl]tetrazole is CC(C)(CCCCOCCCOCCCCC(C)(C)n1cnnn1)n1cnnn1.
What is the InChIKey of 1-[2-methyl-6-[3-[5-methyl-5-(tetrazol-1-yl)hexoxy]propoxy]hexan-2-yl]tetrazole?
The InChIKey is KMQQRORRHHCDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N8O2/c1-18(2,26-16-20-22-24-26)10-5-7-12-28-14-9-15-29-13-8-6-11-19(3,4)27-17-21-23-25-27/h16-17H,5-15H2,1-4H3.
What are the key properties of 1-[2-methyl-6-[3-[5-methyl-5-(tetrazol-1-yl)hexoxy]propoxy]hexan-2-yl]tetrazole?
1-[2-methyl-6-[3-[5-methyl-5-(tetrazol-1-yl)hexoxy]propoxy]hexan-2-yl]tetrazole has a molecular weight of 408.55 g/mol, XLogP of 2.59, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-6-[3-[5-methyl-5-(tetrazol-1-yl)hexoxy]propoxy]hexan-2-yl]tetrazole is sourced from PubChem (CID 22737255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).