[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium

C21H28N5O2S+ — CID 8639858

IUPAC[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
SMILESCOc1cc(C[NH2+]CCCSc2nnnn2C)ccc1OCc1ccccc1C
InChIInChI=1S/C21H27N5O2S/c1-16-7-4-5-8-18(16)15-28-19-10-9-17(13-20(19)27-3)14-22-11-6-12-29-21-23-24-25-26(21)2/h4-5,7-10,13,22H,6,11-12,14-15H2,1-3H3/p+1
InChIKeyMANOKGAFAFVMGX-UHFFFAOYSA-O
MW414.56 g/mol
LogP2.35
Rot. Bonds11

About [3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium

[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium (PubChem CID 8639858) has the molecular formula C21H28N5O2S+ and a molecular weight of 414.56 g/mol. Its IUPAC name is [3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium.

Molecular Properties

Compound Name[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
PubChem CID8639858
Molecular FormulaC21H28N5O2S+
Molecular Weight414.56 g/mol
Exact Mass414.20
IUPAC Name[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
SMILESCOc1cc(C[NH2+]CCCSc2nnnn2C)ccc1OCc1ccccc1C
InChIInChI=1S/C21H27N5O2S/c1-16-7-4-5-8-18(16)15-28-19-10-9-17(13-20(19)27-3)14-22-11-6-12-29-21-23-24-25-26(21)2/h4-5,7-10,13,22H,6,11-12,14-15H2,1-3H3/p+1
InChIKeyMANOKGAFAFVMGX-UHFFFAOYSA-O
XLogP2.35
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium with MolForge

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Related Compounds

(3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639828
(4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639643
[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-(pyridin-2-ylmethyl)azanium
CID 7228263
1,3-benzodioxol-5-ylmethyl-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]azanium
CID 7458556
(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
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725205
N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060117
N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4722402
(3-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639631
1-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine
CID 4725530
(5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride
CID 44664242

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
The IUPAC name of [3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium (CID 8639858) is [3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium.
What is the SMILES notation for [3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
The canonical SMILES for [3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium is COc1cc(C[NH2+]CCCSc2nnnn2C)ccc1OCc1ccccc1C.
What is the InChIKey of [3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
The InChIKey is MANOKGAFAFVMGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N5O2S/c1-16-7-4-5-8-18(16)15-28-19-10-9-17(13-20(19)27-3)14-22-11-6-12-29-21-23-24-25-26(21)2/h4-5,7-10,13,22H,6,11-12,14-15H2,1-3H3/p+1.
What are the key properties of [3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium has a molecular weight of 414.56 g/mol, XLogP of 2.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium is sourced from PubChem (CID 8639858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).