sodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate

C31H46NNaO3S2 — CID 139603653

IUPACsodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate
SMILESCCCCCCCCc1ccc2c(c1)N(CCCS(=O)(=O)[O-])c1cc(CCCCCCCC)ccc1S2.[Na+]
InChIInChI=1S/C31H47NO3S2.Na/c1-3-5-7-9-11-13-16-26-18-20-30-28(24-26)32(22-15-23-37(33,34)35)29-25-27(19-21-31(29)36-30)17-14-12-10-8-6-4-2;/h18-21,24-25H,3-17,22-23H2,1-2H3,(H,33,34,35);/q;+1/p-1
InChIKeyDSBFZUYYIOOOMH-UHFFFAOYSA-M
MW567.84 g/mol
LogP6.03
Rot. Bonds18

About sodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate

sodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate (PubChem CID 139603653) has the molecular formula C31H46NNaO3S2 and a molecular weight of 567.84 g/mol. Its IUPAC name is sodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate
PubChem CID139603653
Molecular FormulaC31H46NNaO3S2
Molecular Weight567.84 g/mol
Exact Mass567.28
IUPAC Namesodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate
SMILESCCCCCCCCc1ccc2c(c1)N(CCCS(=O)(=O)[O-])c1cc(CCCCCCCC)ccc1S2.[Na+]
InChIInChI=1S/C31H47NO3S2.Na/c1-3-5-7-9-11-13-16-26-18-20-30-28(24-26)32(22-15-23-37(33,34)35)29-25-27(19-21-31(29)36-30)17-14-12-10-8-6-4-2;/h18-21,24-25H,3-17,22-23H2,1-2H3,(H,33,34,35);/q;+1/p-1
InChIKeyDSBFZUYYIOOOMH-UHFFFAOYSA-M
XLogP6.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.84
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-(3,7-dihexylphenothiazin-10-yl)butane-2-sulfonate
CID 172538273
sodium 6-phenothiazin-10-ylhexane-1-sulfonate
CID 57336662
sodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate
CID 139603623
sodium 3-(2,7-diethylphenoxazin-10-yl)propane-1-sulfonate
CID 139603613
sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate
CID 101315500
6-(2,8-dioctylphenothiazin-10-yl)-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine
CID 110189438
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
sodium 2-(4-octylphenoxy)ethanesulfonate
CID 22947527
sodium dodecane-1-sulfonate
CID 23665726
tris(dodecane-1-sulfonate);indium(3+)
CID 24796202
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate?
The IUPAC name of sodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate (CID 139603653) is sodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate?
The canonical SMILES for sodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate is CCCCCCCCc1ccc2c(c1)N(CCCS(=O)(=O)[O-])c1cc(CCCCCCCC)ccc1S2.[Na+].
What is the InChIKey of sodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate?
The InChIKey is DSBFZUYYIOOOMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H47NO3S2.Na/c1-3-5-7-9-11-13-16-26-18-20-30-28(24-26)32(22-15-23-37(33,34)35)29-25-27(19-21-31(29)36-30)17-14-12-10-8-6-4-2;/h18-21,24-25H,3-17,22-23H2,1-2H3,(H,33,34,35);/q;+1/p-1.
What are the key properties of sodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate?
sodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate has a molecular weight of 567.84 g/mol, XLogP of 6.03, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate is sourced from PubChem (CID 139603653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).