(4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium

C20H26N5O2S+ — CID 8639643

IUPAC(4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium
SMILESCCOc1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1OC
InChIInChI=1S/C20H25N5O2S/c1-3-27-18-11-10-16(14-19(18)26-2)15-21-12-7-13-28-20-22-23-24-25(20)17-8-5-4-6-9-17/h4-6,8-11,14,21H,3,7,12-13,15H2,1-2H3/p+1
InChIKeyQGUDFTVZPZNTLJ-UHFFFAOYSA-O
MW400.53 g/mol
LogP2.32
Rot. Bonds11

About (4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium

(4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium (PubChem CID 8639643) has the molecular formula C20H26N5O2S+ and a molecular weight of 400.53 g/mol. Its IUPAC name is (4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium.

Molecular Properties

Compound Name(4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium
PubChem CID8639643
Molecular FormulaC20H26N5O2S+
Molecular Weight400.53 g/mol
Exact Mass400.18
IUPAC Name(4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium
SMILESCCOc1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1OC
InChIInChI=1S/C20H25N5O2S/c1-3-27-18-11-10-16(14-19(18)26-2)15-21-12-7-13-28-20-22-23-24-25(20)17-8-5-4-6-9-17/h4-6,8-11,14,21H,3,7,12-13,15H2,1-2H3/p+1
InChIKeyQGUDFTVZPZNTLJ-UHFFFAOYSA-O
XLogP2.32
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.32
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-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639631
[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 8638256
(3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639828
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212426
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333569
[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639858
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725095
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724722
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333247
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725109
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17296090
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724771

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium?
The IUPAC name of (4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium (CID 8639643) is (4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium.
What is the SMILES notation for (4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium?
The canonical SMILES for (4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium is CCOc1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1OC.
What is the InChIKey of (4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium?
The InChIKey is QGUDFTVZPZNTLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N5O2S/c1-3-27-18-11-10-16(14-19(18)26-2)15-21-12-7-13-28-20-22-23-24-25(20)17-8-5-4-6-9-17/h4-6,8-11,14,21H,3,7,12-13,15H2,1-2H3/p+1.
What are the key properties of (4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium?
(4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium has a molecular weight of 400.53 g/mol, XLogP of 2.32, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium is sourced from PubChem (CID 8639643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).