1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium

C21H34N5O2+ — CID 7436615

IUPAC1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium
SMILESCCC(C)(C)n1nnnc1[C@@H](c1ccc(OC)c(OC)c1)[NH+]1CCCCCC1
InChIInChI=1S/C21H33N5O2/c1-6-21(2,3)26-20(22-23-24-26)19(25-13-9-7-8-10-14-25)16-11-12-17(27-4)18(15-16)28-5/h11-12,15,19H,6-10,13-14H2,1-5H3/p+1/t19-/m1/s1
InChIKeyAFPOJMPPYPABFX-LJQANCHMSA-O
MW388.54 g/mol
LogP2.38
Rot. Bonds7

About 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium

1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium (PubChem CID 7436615) has the molecular formula C21H34N5O2+ and a molecular weight of 388.54 g/mol. Its IUPAC name is 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium.

Molecular Properties

Compound Name1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium
PubChem CID7436615
Molecular FormulaC21H34N5O2+
Molecular Weight388.54 g/mol
Exact Mass388.27
IUPAC Name1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium
SMILESCCC(C)(C)n1nnnc1[C@@H](c1ccc(OC)c(OC)c1)[NH+]1CCCCCC1
InChIInChI=1S/C21H33N5O2/c1-6-21(2,3)26-20(22-23-24-26)19(25-13-9-7-8-10-14-25)16-11-12-17(27-4)18(15-16)28-5/h11-12,15,19H,6-10,13-14H2,1-5H3/p+1/t19-/m1/s1
InChIKeyAFPOJMPPYPABFX-LJQANCHMSA-O
XLogP2.38
TPSA66.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium with MolForge

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Related Compounds

1-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium
CID 7436614
1-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383103
1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383078
1-[(R)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383077
4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium
CID 7205256
1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
CID 7388037
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7221433
1-(3-methoxyphenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperazin-4-ium
CID 7384313
1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383091
4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium
CID 7436580
1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7391340
4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
CID 7436547

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium?
The IUPAC name of 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium (CID 7436615) is 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium.
What is the SMILES notation for 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium?
The canonical SMILES for 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium is CCC(C)(C)n1nnnc1[C@@H](c1ccc(OC)c(OC)c1)[NH+]1CCCCCC1.
What is the InChIKey of 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium?
The InChIKey is AFPOJMPPYPABFX-LJQANCHMSA-O. The full InChI is InChI=1S/C21H33N5O2/c1-6-21(2,3)26-20(22-23-24-26)19(25-13-9-7-8-10-14-25)16-11-12-17(27-4)18(15-16)28-5/h11-12,15,19H,6-10,13-14H2,1-5H3/p+1/t19-/m1/s1.
What are the key properties of 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium?
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium has a molecular weight of 388.54 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium is sourced from PubChem (CID 7436615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).