4-methyl-2-[1-(10-methylphenothiazin-10-ium-10-yl)propan-2-ylamino]phenol

C23H25N2OS+ — CID 19026963

IUPAC4-methyl-2-[1-(10-methylphenothiazin-10-ium-10-yl)propan-2-ylamino]phenol
SMILESCc1ccc(O)c(NC(C)C[N+]2(C)c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C23H24N2OS/c1-16-12-13-21(26)18(14-16)24-17(2)15-25(3)19-8-4-6-10-22(19)27-23-11-7-5-9-20(23)25/h4-14,17,24H,15H2,1-3H3/p+1
InChIKeyANGXRKJNNYNCAW-UHFFFAOYSA-O
MW377.53 g/mol
LogP5.93
Rot. Bonds4

About 4-methyl-2-[1-(10-methylphenothiazin-10-ium-10-yl)propan-2-ylamino]phenol

4-methyl-2-[1-(10-methylphenothiazin-10-ium-10-yl)propan-2-ylamino]phenol (PubChem CID 19026963) has the molecular formula C23H25N2OS+ and a molecular weight of 377.53 g/mol. Its IUPAC name is 4-methyl-2-[1-(10-methylphenothiazin-10-ium-10-yl)propan-2-ylamino]phenol.

Molecular Properties

Compound Name4-methyl-2-[1-(10-methylphenothiazin-10-ium-10-yl)propan-2-ylamino]phenol
PubChem CID19026963
Molecular FormulaC23H25N2OS+
Molecular Weight377.53 g/mol
Exact Mass377.17
IUPAC Name4-methyl-2-[1-(10-methylphenothiazin-10-ium-10-yl)propan-2-ylamino]phenol
SMILESCc1ccc(O)c(NC(C)C[N+]2(C)c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C23H24N2OS/c1-16-12-13-21(26)18(14-16)24-17(2)15-25(3)19-8-4-6-10-22(19)27-23-11-7-5-9-20(23)25/h4-14,17,24H,15H2,1-3H3/p+1
InChIKeyANGXRKJNNYNCAW-UHFFFAOYSA-O
XLogP5.93
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(10-methylphenothiazin-10-ium-10-yl)propan-2-ylamino]phenol?
The IUPAC name of 4-methyl-2-[1-(10-methylphenothiazin-10-ium-10-yl)propan-2-ylamino]phenol (CID 19026963) is 4-methyl-2-[1-(10-methylphenothiazin-10-ium-10-yl)propan-2-ylamino]phenol.
What is the SMILES notation for 4-methyl-2-[1-(10-methylphenothiazin-10-ium-10-yl)propan-2-ylamino]phenol?
The canonical SMILES for 4-methyl-2-[1-(10-methylphenothiazin-10-ium-10-yl)propan-2-ylamino]phenol is Cc1ccc(O)c(NC(C)C[N+]2(C)c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of 4-methyl-2-[1-(10-methylphenothiazin-10-ium-10-yl)propan-2-ylamino]phenol?
The InChIKey is ANGXRKJNNYNCAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N2OS/c1-16-12-13-21(26)18(14-16)24-17(2)15-25(3)19-8-4-6-10-22(19)27-23-11-7-5-9-20(23)25/h4-14,17,24H,15H2,1-3H3/p+1.
What are the key properties of 4-methyl-2-[1-(10-methylphenothiazin-10-ium-10-yl)propan-2-ylamino]phenol?
4-methyl-2-[1-(10-methylphenothiazin-10-ium-10-yl)propan-2-ylamino]phenol has a molecular weight of 377.53 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(10-methylphenothiazin-10-ium-10-yl)propan-2-ylamino]phenol is sourced from PubChem (CID 19026963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).