methanesulfonic acid;3-N,3-N,7-N,7-N-tetramethyl-10,10a-dihydro-3H-phenothiazine-3,7-diamine

C18H29N3O6S3 — CID 155552280

IUPACmethanesulfonic acid;3-N,3-N,7-N,7-N-tetramethyl-10,10a-dihydro-3H-phenothiazine-3,7-diamine
SMILESCN(C)c1ccc2c(c1)SC1=CC(N(C)C)C=CC1N2.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C16H21N3S.2CH4O3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;2*1-5(2,3)4/h5-11,13,17H,1-4H3;2*1H3,(H,2,3,4)
InChIKeyXEENBSUEYQLAGA-UHFFFAOYSA-N
MW479.65 g/mol
LogP2.03
Rot. Bonds2

About methanesulfonic acid;3-N,3-N,7-N,7-N-tetramethyl-10,10a-dihydro-3H-phenothiazine-3,7-diamine

methanesulfonic acid;3-N,3-N,7-N,7-N-tetramethyl-10,10a-dihydro-3H-phenothiazine-3,7-diamine (PubChem CID 155552280) has the molecular formula C18H29N3O6S3 and a molecular weight of 479.65 g/mol. Its IUPAC name is methanesulfonic acid;3-N,3-N,7-N,7-N-tetramethyl-10,10a-dihydro-3H-phenothiazine-3,7-diamine.

Molecular Properties

Compound Namemethanesulfonic acid;3-N,3-N,7-N,7-N-tetramethyl-10,10a-dihydro-3H-phenothiazine-3,7-diamine
PubChem CID155552280
Molecular FormulaC18H29N3O6S3
Molecular Weight479.65 g/mol
Exact Mass479.12
IUPAC Namemethanesulfonic acid;3-N,3-N,7-N,7-N-tetramethyl-10,10a-dihydro-3H-phenothiazine-3,7-diamine
SMILESCN(C)c1ccc2c(c1)SC1=CC(N(C)C)C=CC1N2.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C16H21N3S.2CH4O3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;2*1-5(2,3)4/h5-11,13,17H,1-4H3;2*1H3,(H,2,3,4)
InChIKeyXEENBSUEYQLAGA-UHFFFAOYSA-N
XLogP2.03
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;3-N,3-N,7-N,7-N-tetramethyl-10,10a-dihydro-3H-phenothiazine-3,7-diamine?
The IUPAC name of methanesulfonic acid;3-N,3-N,7-N,7-N-tetramethyl-10,10a-dihydro-3H-phenothiazine-3,7-diamine (CID 155552280) is methanesulfonic acid;3-N,3-N,7-N,7-N-tetramethyl-10,10a-dihydro-3H-phenothiazine-3,7-diamine.
What is the SMILES notation for methanesulfonic acid;3-N,3-N,7-N,7-N-tetramethyl-10,10a-dihydro-3H-phenothiazine-3,7-diamine?
The canonical SMILES for methanesulfonic acid;3-N,3-N,7-N,7-N-tetramethyl-10,10a-dihydro-3H-phenothiazine-3,7-diamine is CN(C)c1ccc2c(c1)SC1=CC(N(C)C)C=CC1N2.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;3-N,3-N,7-N,7-N-tetramethyl-10,10a-dihydro-3H-phenothiazine-3,7-diamine?
The InChIKey is XEENBSUEYQLAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S.2CH4O3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;2*1-5(2,3)4/h5-11,13,17H,1-4H3;2*1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;3-N,3-N,7-N,7-N-tetramethyl-10,10a-dihydro-3H-phenothiazine-3,7-diamine?
methanesulfonic acid;3-N,3-N,7-N,7-N-tetramethyl-10,10a-dihydro-3H-phenothiazine-3,7-diamine has a molecular weight of 479.65 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;3-N,3-N,7-N,7-N-tetramethyl-10,10a-dihydro-3H-phenothiazine-3,7-diamine is sourced from PubChem (CID 155552280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).