8-heptadecyl-3-N,3-N,6-N,6-N-tetramethyl-7-methyliminophenothiazine-3,6-diamine

C34H54N4S — CID 122501305

IUPAC8-heptadecyl-3-N,3-N,6-N,6-N-tetramethyl-7-methyliminophenothiazine-3,6-diamine
SMILESCCCCCCCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2c(N(C)C)/c1=N/C
InChIInChI=1S/C34H54N4S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-25-30-34(33(38(5)6)32(27)35-2)39-31-26-28(37(3)4)23-24-29(31)36-30/h23-26H,7-22H2,1-6H3/b35-32+
InChIKeyHOPIAIQYIBQQQQ-LVYIWIAJSA-N
MW550.90 g/mol
LogP9.48
Rot. Bonds18

About 8-heptadecyl-3-N,3-N,6-N,6-N-tetramethyl-7-methyliminophenothiazine-3,6-diamine

8-heptadecyl-3-N,3-N,6-N,6-N-tetramethyl-7-methyliminophenothiazine-3,6-diamine (PubChem CID 122501305) has the molecular formula C34H54N4S and a molecular weight of 550.90 g/mol. Its IUPAC name is 8-heptadecyl-3-N,3-N,6-N,6-N-tetramethyl-7-methyliminophenothiazine-3,6-diamine.

Molecular Properties

Compound Name8-heptadecyl-3-N,3-N,6-N,6-N-tetramethyl-7-methyliminophenothiazine-3,6-diamine
PubChem CID122501305
Molecular FormulaC34H54N4S
Molecular Weight550.90 g/mol
Exact Mass550.41
IUPAC Name8-heptadecyl-3-N,3-N,6-N,6-N-tetramethyl-7-methyliminophenothiazine-3,6-diamine
SMILESCCCCCCCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2c(N(C)C)/c1=N/C
InChIInChI=1S/C34H54N4S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-25-30-34(33(38(5)6)32(27)35-2)39-31-26-28(37(3)4)23-24-29(31)36-30/h23-26H,7-22H2,1-6H3/b35-32+
InChIKeyHOPIAIQYIBQQQQ-LVYIWIAJSA-N
XLogP9.48
TPSA31.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.90
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[4,7-bis(dimethylamino)-2-propylphenothiazin-3-ylidene]-dimethylazanium
CID 140847497
6-N,6-N-dimethyl-1,3-benzothiazole-2,6-diamine
CID 17244961
2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole
CID 58729688
[7-(dimethylamino)-4-iodophenothiazin-3-ylidene]-dimethylazanium iodide
CID 71413334
4-heptyl-N,N-dimethylaniline
CID 20777180
2-heptadecyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylphenothiazine;hydroiodide
CID 159875352
4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid
CID 13491155
[7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide
CID 66563440
(2-octyl-1,3-benzothiazol-6-yl)methanamine
CID 143097455
2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide
CID 17244746
3,7-bis(dimethylamino)phenothiazin-1-one
CID 101450348
2,6-dibutyl-N,N-dimethylpyridin-4-amine
CID 151473916

Frequently Asked Questions

What is the IUPAC name of 8-heptadecyl-3-N,3-N,6-N,6-N-tetramethyl-7-methyliminophenothiazine-3,6-diamine?
The IUPAC name of 8-heptadecyl-3-N,3-N,6-N,6-N-tetramethyl-7-methyliminophenothiazine-3,6-diamine (CID 122501305) is 8-heptadecyl-3-N,3-N,6-N,6-N-tetramethyl-7-methyliminophenothiazine-3,6-diamine.
What is the SMILES notation for 8-heptadecyl-3-N,3-N,6-N,6-N-tetramethyl-7-methyliminophenothiazine-3,6-diamine?
The canonical SMILES for 8-heptadecyl-3-N,3-N,6-N,6-N-tetramethyl-7-methyliminophenothiazine-3,6-diamine is CCCCCCCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2c(N(C)C)/c1=N/C.
What is the InChIKey of 8-heptadecyl-3-N,3-N,6-N,6-N-tetramethyl-7-methyliminophenothiazine-3,6-diamine?
The InChIKey is HOPIAIQYIBQQQQ-LVYIWIAJSA-N. The full InChI is InChI=1S/C34H54N4S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-25-30-34(33(38(5)6)32(27)35-2)39-31-26-28(37(3)4)23-24-29(31)36-30/h23-26H,7-22H2,1-6H3/b35-32+.
What are the key properties of 8-heptadecyl-3-N,3-N,6-N,6-N-tetramethyl-7-methyliminophenothiazine-3,6-diamine?
8-heptadecyl-3-N,3-N,6-N,6-N-tetramethyl-7-methyliminophenothiazine-3,6-diamine has a molecular weight of 550.90 g/mol, XLogP of 9.48, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-heptadecyl-3-N,3-N,6-N,6-N-tetramethyl-7-methyliminophenothiazine-3,6-diamine is sourced from PubChem (CID 122501305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).