3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine

C18H22ClN2O3PS — CID 58600270

IUPAC3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine
SMILESCOP(=O)(OC)N(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C18H22ClN2O3PS/c1-20(25(22,23-2)24-3)11-6-12-21-15-7-4-5-8-17(15)26-18-10-9-14(19)13-16(18)21/h4-5,7-10,13H,6,11-12H2,1-3H3
InChIKeyAPRJHFDHYQAVPX-UHFFFAOYSA-N
MW412.88 g/mol
LogP5.67
Rot. Bonds7

About 3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine

3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine (PubChem CID 58600270) has the molecular formula C18H22ClN2O3PS and a molecular weight of 412.88 g/mol. Its IUPAC name is 3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine
PubChem CID58600270
Molecular FormulaC18H22ClN2O3PS
Molecular Weight412.88 g/mol
Exact Mass412.08
IUPAC Name3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine
SMILESCOP(=O)(OC)N(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C18H22ClN2O3PS/c1-20(25(22,23-2)24-3)11-6-12-21-15-7-4-5-8-17(15)26-18-10-9-14(19)13-16(18)21/h4-5,7-10,13H,6,11-12H2,1-3H3
InChIKeyAPRJHFDHYQAVPX-UHFFFAOYSA-N
XLogP5.67
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine?
The IUPAC name of 3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine (CID 58600270) is 3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine?
The canonical SMILES for 3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine is COP(=O)(OC)N(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine?
The InChIKey is APRJHFDHYQAVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN2O3PS/c1-20(25(22,23-2)24-3)11-6-12-21-15-7-4-5-8-17(15)26-18-10-9-14(19)13-16(18)21/h4-5,7-10,13H,6,11-12H2,1-3H3.
What are the key properties of 3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine?
3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine has a molecular weight of 412.88 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine is sourced from PubChem (CID 58600270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).