(3-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium

C22H28N5O2S+ — CID 8639631

IUPAC(3-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium
SMILESC=CCOc1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1OCC
InChIInChI=1S/C22H27N5O2S/c1-3-14-29-20-12-11-18(16-21(20)28-4-2)17-23-13-8-15-30-22-24-25-26-27(22)19-9-6-5-7-10-19/h3,5-7,9-12,16,23H,1,4,8,13-15,17H2,2H3/p+1
InChIKeyMJDVHOWZVFWYGB-UHFFFAOYSA-O
MW426.57 g/mol
LogP2.87
Rot. Bonds13

About (3-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium

(3-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium (PubChem CID 8639631) has the molecular formula C22H28N5O2S+ and a molecular weight of 426.57 g/mol. Its IUPAC name is (3-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium.

Molecular Properties

Compound Name(3-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium
PubChem CID8639631
Molecular FormulaC22H28N5O2S+
Molecular Weight426.57 g/mol
Exact Mass426.20
IUPAC Name(3-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium
SMILESC=CCOc1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1OCC
InChIInChI=1S/C22H27N5O2S/c1-3-14-29-20-12-11-18(16-21(20)28-4-2)17-23-13-8-15-30-22-24-25-26-27(22)19-9-6-5-7-10-19/h3,5-7,9-12,16,23H,1,4,8,13-15,17H2,2H3/p+1
InChIKeyMJDVHOWZVFWYGB-UHFFFAOYSA-O
XLogP2.87
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639643
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17296090
(3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639828
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725095
[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 8638256
benzyl-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]azanium
CID 7951691
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212426
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-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725055
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725109
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333569

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium?
The IUPAC name of (3-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium (CID 8639631) is (3-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium.
What is the SMILES notation for (3-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium?
The canonical SMILES for (3-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium is C=CCOc1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1OCC.
What is the InChIKey of (3-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium?
The InChIKey is MJDVHOWZVFWYGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N5O2S/c1-3-14-29-20-12-11-18(16-21(20)28-4-2)17-23-13-8-15-30-22-24-25-26-27(22)19-9-6-5-7-10-19/h3,5-7,9-12,16,23H,1,4,8,13-15,17H2,2H3/p+1.
What are the key properties of (3-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium?
(3-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium has a molecular weight of 426.57 g/mol, XLogP of 2.87, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium is sourced from PubChem (CID 8639631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).