1-(8-bromooctyl)-5-[3-[2-(8-bromooctyl)tetrazol-5-yl]phenyl]tetrazole

C24H36Br2N8 — CID 10698754

IUPAC1-(8-bromooctyl)-5-[3-[2-(8-bromooctyl)tetrazol-5-yl]phenyl]tetrazole
SMILESBrCCCCCCCCn1nnc(-c2cccc(-c3nnnn3CCCCCCCCBr)c2)n1
InChIInChI=1S/C24H36Br2N8/c25-16-9-5-1-3-7-11-18-33-24(28-30-32-33)22-15-13-14-21(20-22)23-27-31-34(29-23)19-12-8-4-2-6-10-17-26/h13-15,20H,1-12,16-19H2
InChIKeyICJDAUBQGUJNHM-UHFFFAOYSA-N
MW596.42 g/mol
LogP6.46
Rot. Bonds18

About 1-(8-bromooctyl)-5-[3-[2-(8-bromooctyl)tetrazol-5-yl]phenyl]tetrazole

1-(8-bromooctyl)-5-[3-[2-(8-bromooctyl)tetrazol-5-yl]phenyl]tetrazole (PubChem CID 10698754) has the molecular formula C24H36Br2N8 and a molecular weight of 596.42 g/mol. Its IUPAC name is 1-(8-bromooctyl)-5-[3-[2-(8-bromooctyl)tetrazol-5-yl]phenyl]tetrazole.

Molecular Properties

Compound Name1-(8-bromooctyl)-5-[3-[2-(8-bromooctyl)tetrazol-5-yl]phenyl]tetrazole
PubChem CID10698754
Molecular FormulaC24H36Br2N8
Molecular Weight596.42 g/mol
Exact Mass594.14
IUPAC Name1-(8-bromooctyl)-5-[3-[2-(8-bromooctyl)tetrazol-5-yl]phenyl]tetrazole
SMILESBrCCCCCCCCn1nnc(-c2cccc(-c3nnnn3CCCCCCCCBr)c2)n1
InChIInChI=1S/C24H36Br2N8/c25-16-9-5-1-3-7-11-18-33-24(28-30-32-33)22-15-13-14-21(20-22)23-27-31-34(29-23)19-12-8-4-2-6-10-17-26/h13-15,20H,1-12,16-19H2
InChIKeyICJDAUBQGUJNHM-UHFFFAOYSA-N
XLogP6.46
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.42
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromopentyl)-5-[3-[2-(5-bromopentyl)tetrazol-5-yl]phenyl]tetrazole
CID 10625565
3-[5-(3-bromophenyl)tetrazol-1-yl]propan-1-amine
CID 61373336
4-[5-(3-chlorophenyl)tetrazol-1-yl]butan-1-amine
CID 114182232
4-[5-(3-iodophenyl)tetrazol-1-yl]butanoic acid
CID 66043883
3-[5-(3-iodophenyl)tetrazol-2-yl]propan-1-ol
CID 68945267
1-butyl-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]tetrazole
CID 7716257
ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoate;ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoate
CID 157199936
2-[5-[3-[2-(carboxymethyl)tetrazol-5-yl]phenyl]tetrazol-2-yl]acetic acid
CID 132537677
3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline
CID 82228486
N-methyl-5-(5-phenyltetrazol-2-yl)pentan-1-amine
CID 62447153
4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine
CID 84758956
4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid
CID 114020246

Frequently Asked Questions

What is the IUPAC name of 1-(8-bromooctyl)-5-[3-[2-(8-bromooctyl)tetrazol-5-yl]phenyl]tetrazole?
The IUPAC name of 1-(8-bromooctyl)-5-[3-[2-(8-bromooctyl)tetrazol-5-yl]phenyl]tetrazole (CID 10698754) is 1-(8-bromooctyl)-5-[3-[2-(8-bromooctyl)tetrazol-5-yl]phenyl]tetrazole.
What is the SMILES notation for 1-(8-bromooctyl)-5-[3-[2-(8-bromooctyl)tetrazol-5-yl]phenyl]tetrazole?
The canonical SMILES for 1-(8-bromooctyl)-5-[3-[2-(8-bromooctyl)tetrazol-5-yl]phenyl]tetrazole is BrCCCCCCCCn1nnc(-c2cccc(-c3nnnn3CCCCCCCCBr)c2)n1.
What is the InChIKey of 1-(8-bromooctyl)-5-[3-[2-(8-bromooctyl)tetrazol-5-yl]phenyl]tetrazole?
The InChIKey is ICJDAUBQGUJNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36Br2N8/c25-16-9-5-1-3-7-11-18-33-24(28-30-32-33)22-15-13-14-21(20-22)23-27-31-34(29-23)19-12-8-4-2-6-10-17-26/h13-15,20H,1-12,16-19H2.
What are the key properties of 1-(8-bromooctyl)-5-[3-[2-(8-bromooctyl)tetrazol-5-yl]phenyl]tetrazole?
1-(8-bromooctyl)-5-[3-[2-(8-bromooctyl)tetrazol-5-yl]phenyl]tetrazole has a molecular weight of 596.42 g/mol, XLogP of 6.46, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromooctyl)-5-[3-[2-(8-bromooctyl)tetrazol-5-yl]phenyl]tetrazole is sourced from PubChem (CID 10698754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).