dimethyl-[3-[(4Z)-4-[(Z)-3-(3-methyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]quinolin-1-yl]propyl]-(2-sulfanylpropan-2-yl)azanium

C28H36N3OS+ — CID 170248405

IUPACdimethyl-[3-[(4Z)-4-[(Z)-3-(3-methyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]quinolin-1-yl]propyl]-(2-sulfanylpropan-2-yl)azanium
SMILESCN1c2ccccc2OC1/C=C\C=C1\C=CN(CCC[N+](C)(C)C(C)(C)S)c2ccccc21
InChIInChI=1S/C28H35N3OS/c1-28(2,33)31(4,5)21-11-19-30-20-18-22(23-13-6-7-14-24(23)30)12-10-17-27-29(3)25-15-8-9-16-26(25)32-27/h6-10,12-18,20,27H,11,19,21H2,1-5H3/p+1/b17-10-,22-12-
InChIKeyWNVZBMDPGBWDMR-SIIXZMNFSA-O
MW462.68 g/mol
LogP5.95
Rot. Bonds7

About dimethyl-[3-[(4Z)-4-[(Z)-3-(3-methyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]quinolin-1-yl]propyl]-(2-sulfanylpropan-2-yl)azanium

dimethyl-[3-[(4Z)-4-[(Z)-3-(3-methyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]quinolin-1-yl]propyl]-(2-sulfanylpropan-2-yl)azanium (PubChem CID 170248405) has the molecular formula C28H36N3OS+ and a molecular weight of 462.68 g/mol. Its IUPAC name is dimethyl-[3-[(4Z)-4-[(Z)-3-(3-methyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]quinolin-1-yl]propyl]-(2-sulfanylpropan-2-yl)azanium.

Molecular Properties

Compound Namedimethyl-[3-[(4Z)-4-[(Z)-3-(3-methyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]quinolin-1-yl]propyl]-(2-sulfanylpropan-2-yl)azanium
PubChem CID170248405
Molecular FormulaC28H36N3OS+
Molecular Weight462.68 g/mol
Exact Mass462.26
IUPAC Namedimethyl-[3-[(4Z)-4-[(Z)-3-(3-methyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]quinolin-1-yl]propyl]-(2-sulfanylpropan-2-yl)azanium
SMILESCN1c2ccccc2OC1/C=C\C=C1\C=CN(CCC[N+](C)(C)C(C)(C)S)c2ccccc21
InChIInChI=1S/C28H35N3OS/c1-28(2,33)31(4,5)21-11-19-30-20-18-22(23-13-6-7-14-24(23)30)12-10-17-27-29(3)25-15-8-9-16-26(25)32-27/h6-10,12-18,20,27H,11,19,21H2,1-5H3/p+1/b17-10-,22-12-
InChIKeyWNVZBMDPGBWDMR-SIIXZMNFSA-O
XLogP5.95
TPSA15.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[(4Z)-4-[(Z)-3-(3-methyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]quinolin-1-yl]propyl]-(2-sulfanylpropan-2-yl)azanium?
The IUPAC name of dimethyl-[3-[(4Z)-4-[(Z)-3-(3-methyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]quinolin-1-yl]propyl]-(2-sulfanylpropan-2-yl)azanium (CID 170248405) is dimethyl-[3-[(4Z)-4-[(Z)-3-(3-methyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]quinolin-1-yl]propyl]-(2-sulfanylpropan-2-yl)azanium.
What is the SMILES notation for dimethyl-[3-[(4Z)-4-[(Z)-3-(3-methyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]quinolin-1-yl]propyl]-(2-sulfanylpropan-2-yl)azanium?
The canonical SMILES for dimethyl-[3-[(4Z)-4-[(Z)-3-(3-methyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]quinolin-1-yl]propyl]-(2-sulfanylpropan-2-yl)azanium is CN1c2ccccc2OC1/C=C\C=C1\C=CN(CCC[N+](C)(C)C(C)(C)S)c2ccccc21.
What is the InChIKey of dimethyl-[3-[(4Z)-4-[(Z)-3-(3-methyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]quinolin-1-yl]propyl]-(2-sulfanylpropan-2-yl)azanium?
The InChIKey is WNVZBMDPGBWDMR-SIIXZMNFSA-O. The full InChI is InChI=1S/C28H35N3OS/c1-28(2,33)31(4,5)21-11-19-30-20-18-22(23-13-6-7-14-24(23)30)12-10-17-27-29(3)25-15-8-9-16-26(25)32-27/h6-10,12-18,20,27H,11,19,21H2,1-5H3/p+1/b17-10-,22-12-.
What are the key properties of dimethyl-[3-[(4Z)-4-[(Z)-3-(3-methyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]quinolin-1-yl]propyl]-(2-sulfanylpropan-2-yl)azanium?
dimethyl-[3-[(4Z)-4-[(Z)-3-(3-methyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]quinolin-1-yl]propyl]-(2-sulfanylpropan-2-yl)azanium has a molecular weight of 462.68 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[(4Z)-4-[(Z)-3-(3-methyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]quinolin-1-yl]propyl]-(2-sulfanylpropan-2-yl)azanium is sourced from PubChem (CID 170248405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).