(3E)-3-(2-methoxythioxanthen-9-ylidene)-N-methylpropan-1-amine;hydrochloride

C18H20ClNOS — CID 6446688

IUPAC(3E)-3-(2-methoxythioxanthen-9-ylidene)-N-methylpropan-1-amine;hydrochloride
SMILESCNCC/C=C1\c2ccccc2Sc2ccc(OC)cc21.Cl
InChIInChI=1S/C18H19NOS.ClH/c1-19-11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(20-2)12-16(14)18;/h3-4,6-10,12,19H,5,11H2,1-2H3;1H/b14-7+;
InChIKeyHNGOYPWMJBELHN-FJUODKGNSA-N
MW333.88 g/mol
LogP4.62
Rot. Bonds4

About (3E)-3-(2-methoxythioxanthen-9-ylidene)-N-methylpropan-1-amine;hydrochloride

(3E)-3-(2-methoxythioxanthen-9-ylidene)-N-methylpropan-1-amine;hydrochloride (PubChem CID 6446688) has the molecular formula C18H20ClNOS and a molecular weight of 333.88 g/mol. Its IUPAC name is (3E)-3-(2-methoxythioxanthen-9-ylidene)-N-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3E)-3-(2-methoxythioxanthen-9-ylidene)-N-methylpropan-1-amine;hydrochloride
PubChem CID6446688
Molecular FormulaC18H20ClNOS
Molecular Weight333.88 g/mol
Exact Mass333.10
IUPAC Name(3E)-3-(2-methoxythioxanthen-9-ylidene)-N-methylpropan-1-amine;hydrochloride
SMILESCNCC/C=C1\c2ccccc2Sc2ccc(OC)cc21.Cl
InChIInChI=1S/C18H19NOS.ClH/c1-19-11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(20-2)12-16(14)18;/h3-4,6-10,12,19H,5,11H2,1-2H3;1H/b14-7+;
InChIKeyHNGOYPWMJBELHN-FJUODKGNSA-N
XLogP4.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-methoxythioxanthen-9-ylidene)-N-methylpropan-1-amine;hydrochloride?
The IUPAC name of (3E)-3-(2-methoxythioxanthen-9-ylidene)-N-methylpropan-1-amine;hydrochloride (CID 6446688) is (3E)-3-(2-methoxythioxanthen-9-ylidene)-N-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for (3E)-3-(2-methoxythioxanthen-9-ylidene)-N-methylpropan-1-amine;hydrochloride?
The canonical SMILES for (3E)-3-(2-methoxythioxanthen-9-ylidene)-N-methylpropan-1-amine;hydrochloride is CNCC/C=C1\c2ccccc2Sc2ccc(OC)cc21.Cl.
What is the InChIKey of (3E)-3-(2-methoxythioxanthen-9-ylidene)-N-methylpropan-1-amine;hydrochloride?
The InChIKey is HNGOYPWMJBELHN-FJUODKGNSA-N. The full InChI is InChI=1S/C18H19NOS.ClH/c1-19-11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(20-2)12-16(14)18;/h3-4,6-10,12,19H,5,11H2,1-2H3;1H/b14-7+;.
What are the key properties of (3E)-3-(2-methoxythioxanthen-9-ylidene)-N-methylpropan-1-amine;hydrochloride?
(3E)-3-(2-methoxythioxanthen-9-ylidene)-N-methylpropan-1-amine;hydrochloride has a molecular weight of 333.88 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-methoxythioxanthen-9-ylidene)-N-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 6446688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).