10-(1,1-dimethyl-9-pyrido[4,3-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[4,3-b][1,4]benzothiazine

C33H36N5S2+ — CID 68619141

IUPAC10-(1,1-dimethyl-9-pyrido[4,3-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[4,3-b][1,4]benzothiazine
SMILESC[N+]1(C)CC(N2c3ccccc3Sc3ccncc32)CCCCCC(N2c3ccccc3Sc3ccncc32)C1
InChIInChI=1S/C33H36N5S2/c1-38(2)22-24(36-26-12-6-8-14-30(26)39-32-16-18-34-20-28(32)36)10-4-3-5-11-25(23-38)37-27-13-7-9-15-31(27)40-33-17-19-35-21-29(33)37/h6-9,12-21,24-25H,3-5,10-11,22-23H2,1-2H3/q+1
InChIKeyJORWXBNLLVPBJZ-UHFFFAOYSA-N
MW566.82 g/mol
LogP8.16
Rot. Bonds2

About 10-(1,1-dimethyl-9-pyrido[4,3-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[4,3-b][1,4]benzothiazine

10-(1,1-dimethyl-9-pyrido[4,3-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[4,3-b][1,4]benzothiazine (PubChem CID 68619141) has the molecular formula C33H36N5S2+ and a molecular weight of 566.82 g/mol. Its IUPAC name is 10-(1,1-dimethyl-9-pyrido[4,3-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[4,3-b][1,4]benzothiazine.

Molecular Properties

Compound Name10-(1,1-dimethyl-9-pyrido[4,3-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[4,3-b][1,4]benzothiazine
PubChem CID68619141
Molecular FormulaC33H36N5S2+
Molecular Weight566.82 g/mol
Exact Mass566.24
IUPAC Name10-(1,1-dimethyl-9-pyrido[4,3-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[4,3-b][1,4]benzothiazine
SMILESC[N+]1(C)CC(N2c3ccccc3Sc3ccncc32)CCCCCC(N2c3ccccc3Sc3ccncc32)C1
InChIInChI=1S/C33H36N5S2/c1-38(2)22-24(36-26-12-6-8-14-30(26)39-32-16-18-34-20-28(32)36)10-4-3-5-11-25(23-38)37-27-13-7-9-15-31(27)40-33-17-19-35-21-29(33)37/h6-9,12-21,24-25H,3-5,10-11,22-23H2,1-2H3/q+1
InChIKeyJORWXBNLLVPBJZ-UHFFFAOYSA-N
XLogP8.16
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.82
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 10-(1,1-dimethyl-9-pyrido[4,3-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[4,3-b][1,4]benzothiazine with MolForge

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Related Compounds

10-(1,1-dimethyl-9-pyrido[3,2-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[3,2-b][1,4]benzothiazine
CID 68618770
5-methylpyrido[3,4-b][1,4]benzothiazine
CID 23521305
10-(8-azabicyclo[3.2.1]octan-3-yl)-3-pyridin-3-ylphenothiazine
CID 11703717
(2E)-4-cyclopentyl-2-(1-hydroxyethylidene)-1,4-benzothiazin-3-one
CID 54688389
10-(2-methylcyclopropyl)phenothiazine
CID 59112633
3-pyridin-4-yl-10-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazine
CID 11591035
10-[4-[4-[3-(4-phenothiazin-10-ylphenyl)-4-pyridinyl]-3-pyridinyl]phenyl]phenothiazine
CID 122433873
5-[(1S,2S)-2-thianthren-5-ium-5-ylcycloheptyl]thianthren-5-ium
CID 102379105
1-phenothiazin-10-yl-2-[(2R)-2-pyridin-3-ylpiperidin-1-yl]ethanone
CID 26414987
10-methyl-1,4,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
CID 122537360
(2R)-2-amino-6-phenothiazin-10-ylcyclohexan-1-ol
CID 137467471
9-ethyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 16742382

Frequently Asked Questions

What is the IUPAC name of 10-(1,1-dimethyl-9-pyrido[4,3-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[4,3-b][1,4]benzothiazine?
The IUPAC name of 10-(1,1-dimethyl-9-pyrido[4,3-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[4,3-b][1,4]benzothiazine (CID 68619141) is 10-(1,1-dimethyl-9-pyrido[4,3-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[4,3-b][1,4]benzothiazine.
What is the SMILES notation for 10-(1,1-dimethyl-9-pyrido[4,3-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[4,3-b][1,4]benzothiazine?
The canonical SMILES for 10-(1,1-dimethyl-9-pyrido[4,3-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[4,3-b][1,4]benzothiazine is C[N+]1(C)CC(N2c3ccccc3Sc3ccncc32)CCCCCC(N2c3ccccc3Sc3ccncc32)C1.
What is the InChIKey of 10-(1,1-dimethyl-9-pyrido[4,3-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[4,3-b][1,4]benzothiazine?
The InChIKey is JORWXBNLLVPBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N5S2/c1-38(2)22-24(36-26-12-6-8-14-30(26)39-32-16-18-34-20-28(32)36)10-4-3-5-11-25(23-38)37-27-13-7-9-15-31(27)40-33-17-19-35-21-29(33)37/h6-9,12-21,24-25H,3-5,10-11,22-23H2,1-2H3/q+1.
What are the key properties of 10-(1,1-dimethyl-9-pyrido[4,3-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[4,3-b][1,4]benzothiazine?
10-(1,1-dimethyl-9-pyrido[4,3-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[4,3-b][1,4]benzothiazine has a molecular weight of 566.82 g/mol, XLogP of 8.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,1-dimethyl-9-pyrido[4,3-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[4,3-b][1,4]benzothiazine is sourced from PubChem (CID 68619141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).