2-[1-dodecyl-1-(2,4,6-trimethoxyphenyl)tetrazol-1-ium-5-yl]-2-phenylacetamide

C30H44N5O4+ — CID 57145436

IUPAC2-[1-dodecyl-1-(2,4,6-trimethoxyphenyl)tetrazol-1-ium-5-yl]-2-phenylacetamide
SMILESCCCCCCCCCCCC[N+]1(c2c(OC)cc(OC)cc2OC)N=NN=C1C(C(N)=O)c1ccccc1
InChIInChI=1S/C30H43N5O4/c1-5-6-7-8-9-10-11-12-13-17-20-35(28-25(38-3)21-24(37-2)22-26(28)39-4)30(32-33-34-35)27(29(31)36)23-18-15-14-16-19-23/h14-16,18-19,21-22,27H,5-13,17,20H2,1-4H3,(H-,31,36)/p+1
InChIKeyPSZFKMRLONLNQO-UHFFFAOYSA-O
MW538.71 g/mol
LogP6.90
Rot. Bonds18

About 2-[1-dodecyl-1-(2,4,6-trimethoxyphenyl)tetrazol-1-ium-5-yl]-2-phenylacetamide

2-[1-dodecyl-1-(2,4,6-trimethoxyphenyl)tetrazol-1-ium-5-yl]-2-phenylacetamide (PubChem CID 57145436) has the molecular formula C30H44N5O4+ and a molecular weight of 538.71 g/mol. Its IUPAC name is 2-[1-dodecyl-1-(2,4,6-trimethoxyphenyl)tetrazol-1-ium-5-yl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[1-dodecyl-1-(2,4,6-trimethoxyphenyl)tetrazol-1-ium-5-yl]-2-phenylacetamide
PubChem CID57145436
Molecular FormulaC30H44N5O4+
Molecular Weight538.71 g/mol
Exact Mass538.34
IUPAC Name2-[1-dodecyl-1-(2,4,6-trimethoxyphenyl)tetrazol-1-ium-5-yl]-2-phenylacetamide
SMILESCCCCCCCCCCCC[N+]1(c2c(OC)cc(OC)cc2OC)N=NN=C1C(C(N)=O)c1ccccc1
InChIInChI=1S/C30H43N5O4/c1-5-6-7-8-9-10-11-12-13-17-20-35(28-25(38-3)21-24(37-2)22-26(28)39-4)30(32-33-34-35)27(29(31)36)23-18-15-14-16-19-23/h14-16,18-19,21-22,27H,5-13,17,20H2,1-4H3,(H-,31,36)/p+1
InChIKeyPSZFKMRLONLNQO-UHFFFAOYSA-O
XLogP6.90
TPSA107.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-dodecyl-1-(2,4,6-trimethoxyphenyl)tetrazol-1-ium-5-yl]-2-phenylacetamide?
The IUPAC name of 2-[1-dodecyl-1-(2,4,6-trimethoxyphenyl)tetrazol-1-ium-5-yl]-2-phenylacetamide (CID 57145436) is 2-[1-dodecyl-1-(2,4,6-trimethoxyphenyl)tetrazol-1-ium-5-yl]-2-phenylacetamide.
What is the SMILES notation for 2-[1-dodecyl-1-(2,4,6-trimethoxyphenyl)tetrazol-1-ium-5-yl]-2-phenylacetamide?
The canonical SMILES for 2-[1-dodecyl-1-(2,4,6-trimethoxyphenyl)tetrazol-1-ium-5-yl]-2-phenylacetamide is CCCCCCCCCCCC[N+]1(c2c(OC)cc(OC)cc2OC)N=NN=C1C(C(N)=O)c1ccccc1.
What is the InChIKey of 2-[1-dodecyl-1-(2,4,6-trimethoxyphenyl)tetrazol-1-ium-5-yl]-2-phenylacetamide?
The InChIKey is PSZFKMRLONLNQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H43N5O4/c1-5-6-7-8-9-10-11-12-13-17-20-35(28-25(38-3)21-24(37-2)22-26(28)39-4)30(32-33-34-35)27(29(31)36)23-18-15-14-16-19-23/h14-16,18-19,21-22,27H,5-13,17,20H2,1-4H3,(H-,31,36)/p+1.
What are the key properties of 2-[1-dodecyl-1-(2,4,6-trimethoxyphenyl)tetrazol-1-ium-5-yl]-2-phenylacetamide?
2-[1-dodecyl-1-(2,4,6-trimethoxyphenyl)tetrazol-1-ium-5-yl]-2-phenylacetamide has a molecular weight of 538.71 g/mol, XLogP of 6.90, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-dodecyl-1-(2,4,6-trimethoxyphenyl)tetrazol-1-ium-5-yl]-2-phenylacetamide is sourced from PubChem (CID 57145436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).