N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(2H-tetrazol-5-yl)acetamide

C28H45N9O — CID 10577977

IUPACN-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(2H-tetrazol-5-yl)acetamide
SMILESCCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(C(C)C)cccc2C(C)C)c2nn[nH]n2)n1
InChIInChI=1S/C28H45N9O/c1-6-7-8-9-10-11-12-13-14-15-19-37-33-27(32-36-37)24(26-30-34-35-31-26)28(38)29-25-22(20(2)3)17-16-18-23(25)21(4)5/h16-18,20-21,24H,6-15,19H2,1-5H3,(H,29,38)(H,30,31,34,35)
InChIKeyXDIKYYFOVGUYKR-UHFFFAOYSA-N
MW523.73 g/mol
LogP6.12
Rot. Bonds17

About N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(2H-tetrazol-5-yl)acetamide

N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(2H-tetrazol-5-yl)acetamide (PubChem CID 10577977) has the molecular formula C28H45N9O and a molecular weight of 523.73 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(2H-tetrazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(2H-tetrazol-5-yl)acetamide
PubChem CID10577977
Molecular FormulaC28H45N9O
Molecular Weight523.73 g/mol
Exact Mass523.37
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(2H-tetrazol-5-yl)acetamide
SMILESCCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(C(C)C)cccc2C(C)C)c2nn[nH]n2)n1
InChIInChI=1S/C28H45N9O/c1-6-7-8-9-10-11-12-13-14-15-19-37-33-27(32-36-37)24(26-30-34-35-31-26)28(38)29-25-22(20(2)3)17-16-18-23(25)21(4)5/h16-18,20-21,24H,6-15,19H2,1-5H3,(H,29,38)(H,30,31,34,35)
InChIKeyXDIKYYFOVGUYKR-UHFFFAOYSA-N
XLogP6.12
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.73
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(2H-tetrazol-5-yl)acetamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(2H-tetrazol-5-yl)acetamide (CID 10577977) is N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(2H-tetrazol-5-yl)acetamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(2H-tetrazol-5-yl)acetamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(2H-tetrazol-5-yl)acetamide is CCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(C(C)C)cccc2C(C)C)c2nn[nH]n2)n1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(2H-tetrazol-5-yl)acetamide?
The InChIKey is XDIKYYFOVGUYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N9O/c1-6-7-8-9-10-11-12-13-14-15-19-37-33-27(32-36-37)24(26-30-34-35-31-26)28(38)29-25-22(20(2)3)17-16-18-23(25)21(4)5/h16-18,20-21,24H,6-15,19H2,1-5H3,(H,29,38)(H,30,31,34,35).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(2H-tetrazol-5-yl)acetamide?
N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(2H-tetrazol-5-yl)acetamide has a molecular weight of 523.73 g/mol, XLogP of 6.12, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(2H-tetrazol-5-yl)acetamide is sourced from PubChem (CID 10577977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).