(3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium

C16H26N5O2S+ — CID 8639828

IUPAC(3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
SMILESCCOc1ccc(C[NH2+]CCCSc2nnnn2C)cc1OCC
InChIInChI=1S/C16H25N5O2S/c1-4-22-14-8-7-13(11-15(14)23-5-2)12-17-9-6-10-24-16-18-19-20-21(16)3/h7-8,11,17H,4-6,9-10,12H2,1-3H3/p+1
InChIKeyAUAYLJNAIXWNOU-UHFFFAOYSA-O
MW352.48 g/mol
LogP1.25
Rot. Bonds11

About (3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium

(3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium (PubChem CID 8639828) has the molecular formula C16H26N5O2S+ and a molecular weight of 352.48 g/mol. Its IUPAC name is (3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium.

Molecular Properties

Compound Name(3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
PubChem CID8639828
Molecular FormulaC16H26N5O2S+
Molecular Weight352.48 g/mol
Exact Mass352.18
IUPAC Name(3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
SMILESCCOc1ccc(C[NH2+]CCCSc2nnnn2C)cc1OCC
InChIInChI=1S/C16H25N5O2S/c1-4-22-14-8-7-13(11-15(14)23-5-2)12-17-9-6-10-24-16-18-19-20-21(16)3/h7-8,11,17H,4-6,9-10,12H2,1-3H3/p+1
InChIKeyAUAYLJNAIXWNOU-UHFFFAOYSA-O
XLogP1.25
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 7447666
(5-bromo-2-ethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 7447659
(4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639643
[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639858
(4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
CID 7449437
(3-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639631
(2,6-dichlorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639757
2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
CID 7450464
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17054987
N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060117
(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
CID 7248407
2-(1-methyltetrazol-5-yl)sulfanylethyl-(pyridin-4-ylmethyl)azanium
CID 7005222

Frequently Asked Questions

What is the IUPAC name of (3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
The IUPAC name of (3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium (CID 8639828) is (3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium.
What is the SMILES notation for (3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
The canonical SMILES for (3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium is CCOc1ccc(C[NH2+]CCCSc2nnnn2C)cc1OCC.
What is the InChIKey of (3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
The InChIKey is AUAYLJNAIXWNOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25N5O2S/c1-4-22-14-8-7-13(11-15(14)23-5-2)12-17-9-6-10-24-16-18-19-20-21(16)3/h7-8,11,17H,4-6,9-10,12H2,1-3H3/p+1.
What are the key properties of (3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
(3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium has a molecular weight of 352.48 g/mol, XLogP of 1.25, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium is sourced from PubChem (CID 8639828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).