1-methyl-5-[3-[(1-methylcyclopentyl)methyl]phenyl]-2H-tetrazol-1-ium

C15H21N4+ — CID 23531197

IUPAC1-methyl-5-[3-[(1-methylcyclopentyl)methyl]phenyl]-2H-tetrazol-1-ium
SMILESC[n+]1[nH]nnc1-c1cccc(CC2(C)CCCC2)c1
InChIInChI=1S/C15H20N4/c1-15(8-3-4-9-15)11-12-6-5-7-13(10-12)14-16-17-18-19(14)2/h5-7,10H,3-4,8-9,11H2,1-2H3/p+1
InChIKeyHGVSNTQYEAJIKO-UHFFFAOYSA-O
MW257.36 g/mol
LogP2.42
Rot. Bonds3

About 1-methyl-5-[3-[(1-methylcyclopentyl)methyl]phenyl]-2H-tetrazol-1-ium

1-methyl-5-[3-[(1-methylcyclopentyl)methyl]phenyl]-2H-tetrazol-1-ium (PubChem CID 23531197) has the molecular formula C15H21N4+ and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-methyl-5-[3-[(1-methylcyclopentyl)methyl]phenyl]-2H-tetrazol-1-ium.

Molecular Properties

Compound Name1-methyl-5-[3-[(1-methylcyclopentyl)methyl]phenyl]-2H-tetrazol-1-ium
PubChem CID23531197
Molecular FormulaC15H21N4+
Molecular Weight257.36 g/mol
Exact Mass257.18
IUPAC Name1-methyl-5-[3-[(1-methylcyclopentyl)methyl]phenyl]-2H-tetrazol-1-ium
SMILESC[n+]1[nH]nnc1-c1cccc(CC2(C)CCCC2)c1
InChIInChI=1S/C15H20N4/c1-15(8-3-4-9-15)11-12-6-5-7-13(10-12)14-16-17-18-19(14)2/h5-7,10H,3-4,8-9,11H2,1-2H3/p+1
InChIKeyHGVSNTQYEAJIKO-UHFFFAOYSA-O
XLogP2.42
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[3-[(1-methylcyclopentyl)methyl]phenyl]-2H-tetrazol-1-ium?
The IUPAC name of 1-methyl-5-[3-[(1-methylcyclopentyl)methyl]phenyl]-2H-tetrazol-1-ium (CID 23531197) is 1-methyl-5-[3-[(1-methylcyclopentyl)methyl]phenyl]-2H-tetrazol-1-ium.
What is the SMILES notation for 1-methyl-5-[3-[(1-methylcyclopentyl)methyl]phenyl]-2H-tetrazol-1-ium?
The canonical SMILES for 1-methyl-5-[3-[(1-methylcyclopentyl)methyl]phenyl]-2H-tetrazol-1-ium is C[n+]1[nH]nnc1-c1cccc(CC2(C)CCCC2)c1.
What is the InChIKey of 1-methyl-5-[3-[(1-methylcyclopentyl)methyl]phenyl]-2H-tetrazol-1-ium?
The InChIKey is HGVSNTQYEAJIKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N4/c1-15(8-3-4-9-15)11-12-6-5-7-13(10-12)14-16-17-18-19(14)2/h5-7,10H,3-4,8-9,11H2,1-2H3/p+1.
What are the key properties of 1-methyl-5-[3-[(1-methylcyclopentyl)methyl]phenyl]-2H-tetrazol-1-ium?
1-methyl-5-[3-[(1-methylcyclopentyl)methyl]phenyl]-2H-tetrazol-1-ium has a molecular weight of 257.36 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[3-[(1-methylcyclopentyl)methyl]phenyl]-2H-tetrazol-1-ium is sourced from PubChem (CID 23531197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).