3-N,3-N,7-N,7-N-tetrakis(2-methoxyethyl)-1,9-dimethyl-10H-phenothiazine-3,7-diamine

C26H39N3O4S — CID 90338788

IUPAC3-N,3-N,7-N,7-N-tetrakis(2-methoxyethyl)-1,9-dimethyl-10H-phenothiazine-3,7-diamine
SMILESCOCCN(CCOC)c1cc(C)c2c(c1)Sc1cc(N(CCOC)CCOC)cc(C)c1N2
InChIInChI=1S/C26H39N3O4S/c1-19-15-21(28(7-11-30-3)8-12-31-4)17-23-25(19)27-26-20(2)16-22(18-24(26)34-23)29(9-13-32-5)10-14-33-6/h15-18,27H,7-14H2,1-6H3
InChIKeyLCWPIZGPWQRKRI-UHFFFAOYSA-N
MW489.68 g/mol
LogP4.71
Rot. Bonds14

About 3-N,3-N,7-N,7-N-tetrakis(2-methoxyethyl)-1,9-dimethyl-10H-phenothiazine-3,7-diamine

3-N,3-N,7-N,7-N-tetrakis(2-methoxyethyl)-1,9-dimethyl-10H-phenothiazine-3,7-diamine (PubChem CID 90338788) has the molecular formula C26H39N3O4S and a molecular weight of 489.68 g/mol. Its IUPAC name is 3-N,3-N,7-N,7-N-tetrakis(2-methoxyethyl)-1,9-dimethyl-10H-phenothiazine-3,7-diamine.

Molecular Properties

Compound Name3-N,3-N,7-N,7-N-tetrakis(2-methoxyethyl)-1,9-dimethyl-10H-phenothiazine-3,7-diamine
PubChem CID90338788
Molecular FormulaC26H39N3O4S
Molecular Weight489.68 g/mol
Exact Mass489.27
IUPAC Name3-N,3-N,7-N,7-N-tetrakis(2-methoxyethyl)-1,9-dimethyl-10H-phenothiazine-3,7-diamine
SMILESCOCCN(CCOC)c1cc(C)c2c(c1)Sc1cc(N(CCOC)CCOC)cc(C)c1N2
InChIInChI=1S/C26H39N3O4S/c1-19-15-21(28(7-11-30-3)8-12-31-4)17-23-25(19)27-26-20(2)16-22(18-24(26)34-23)29(9-13-32-5)10-14-33-6/h15-18,27H,7-14H2,1-6H3
InChIKeyLCWPIZGPWQRKRI-UHFFFAOYSA-N
XLogP4.71
TPSA55.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.68
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,7-N,7-N-tetrakis(2-methoxyethyl)-1,9-dimethyl-10H-phenothiazine-3,7-diamine?
The IUPAC name of 3-N,3-N,7-N,7-N-tetrakis(2-methoxyethyl)-1,9-dimethyl-10H-phenothiazine-3,7-diamine (CID 90338788) is 3-N,3-N,7-N,7-N-tetrakis(2-methoxyethyl)-1,9-dimethyl-10H-phenothiazine-3,7-diamine.
What is the SMILES notation for 3-N,3-N,7-N,7-N-tetrakis(2-methoxyethyl)-1,9-dimethyl-10H-phenothiazine-3,7-diamine?
The canonical SMILES for 3-N,3-N,7-N,7-N-tetrakis(2-methoxyethyl)-1,9-dimethyl-10H-phenothiazine-3,7-diamine is COCCN(CCOC)c1cc(C)c2c(c1)Sc1cc(N(CCOC)CCOC)cc(C)c1N2.
What is the InChIKey of 3-N,3-N,7-N,7-N-tetrakis(2-methoxyethyl)-1,9-dimethyl-10H-phenothiazine-3,7-diamine?
The InChIKey is LCWPIZGPWQRKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4S/c1-19-15-21(28(7-11-30-3)8-12-31-4)17-23-25(19)27-26-20(2)16-22(18-24(26)34-23)29(9-13-32-5)10-14-33-6/h15-18,27H,7-14H2,1-6H3.
What are the key properties of 3-N,3-N,7-N,7-N-tetrakis(2-methoxyethyl)-1,9-dimethyl-10H-phenothiazine-3,7-diamine?
3-N,3-N,7-N,7-N-tetrakis(2-methoxyethyl)-1,9-dimethyl-10H-phenothiazine-3,7-diamine has a molecular weight of 489.68 g/mol, XLogP of 4.71, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,7-N,7-N-tetrakis(2-methoxyethyl)-1,9-dimethyl-10H-phenothiazine-3,7-diamine is sourced from PubChem (CID 90338788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).