6-(2,8-dioctylphenothiazin-10-yl)-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine

C39H60N6S — CID 110189438

IUPAC6-(2,8-dioctylphenothiazin-10-yl)-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCc1ccc2c(c1)N(c1nc(N(CC)CC)nc(N(CC)CC)n1)c1cc(CCCCCCCC)ccc1S2
InChIInChI=1S/C39H60N6S/c1-7-13-15-17-19-21-23-31-25-27-35-33(29-31)45(34-30-32(26-28-36(34)46-35)24-22-20-18-16-14-8-2)39-41-37(43(9-3)10-4)40-38(42-39)44(11-5)12-6/h25-30H,7-24H2,1-6H3
InChIKeyJDTDKNXJRGFCQN-UHFFFAOYSA-N
MW645.02 g/mol
LogP11.30
Rot. Bonds21

About 6-(2,8-dioctylphenothiazin-10-yl)-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine

6-(2,8-dioctylphenothiazin-10-yl)-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine (PubChem CID 110189438) has the molecular formula C39H60N6S and a molecular weight of 645.02 g/mol. Its IUPAC name is 6-(2,8-dioctylphenothiazin-10-yl)-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2,8-dioctylphenothiazin-10-yl)-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine
PubChem CID110189438
Molecular FormulaC39H60N6S
Molecular Weight645.02 g/mol
Exact Mass644.46
IUPAC Name6-(2,8-dioctylphenothiazin-10-yl)-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCc1ccc2c(c1)N(c1nc(N(CC)CC)nc(N(CC)CC)n1)c1cc(CCCCCCCC)ccc1S2
InChIInChI=1S/C39H60N6S/c1-7-13-15-17-19-21-23-31-25-27-35-33(29-31)45(34-30-32(26-28-36(34)46-35)24-22-20-18-16-14-8-2)39-41-37(43(9-3)10-4)40-38(42-39)44(11-5)12-6/h25-30H,7-24H2,1-6H3
InChIKeyJDTDKNXJRGFCQN-UHFFFAOYSA-N
XLogP11.30
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.02
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate
CID 139603653
tert-butyl 2-decylphenothiazine-10-carboxylate
CID 167516419
calcium 2-[(2-oxido-5-undecylphenyl)methyl]-4-undecylphenolate
CID 101275864
10-(4-butylphenyl)phenothiazine
CID 22381652
sodium 4-(3,7-dihexylphenothiazin-10-yl)butane-2-sulfonate
CID 172538273
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490
2-chloro-4-heptylaniline
CID 21161447
2-N,2-N-diethyl-6-methyl-5-nonylpyrimidine-2,4-diamine
CID 14011029
1-butyl-4-nonylbenzene
CID 59545302
2-(3,7-dioctylphenothiazin-10-yl)pentanenitrile
CID 20563202
calcium 2-[(2-oxido-4-undecylphenyl)methyl]-5-undecylphenolate
CID 101275866
calcium 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate
CID 101275911

Frequently Asked Questions

What is the IUPAC name of 6-(2,8-dioctylphenothiazin-10-yl)-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2,8-dioctylphenothiazin-10-yl)-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine (CID 110189438) is 6-(2,8-dioctylphenothiazin-10-yl)-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(2,8-dioctylphenothiazin-10-yl)-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2,8-dioctylphenothiazin-10-yl)-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine is CCCCCCCCc1ccc2c(c1)N(c1nc(N(CC)CC)nc(N(CC)CC)n1)c1cc(CCCCCCCC)ccc1S2.
What is the InChIKey of 6-(2,8-dioctylphenothiazin-10-yl)-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is JDTDKNXJRGFCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60N6S/c1-7-13-15-17-19-21-23-31-25-27-35-33(29-31)45(34-30-32(26-28-36(34)46-35)24-22-20-18-16-14-8-2)39-41-37(43(9-3)10-4)40-38(42-39)44(11-5)12-6/h25-30H,7-24H2,1-6H3.
What are the key properties of 6-(2,8-dioctylphenothiazin-10-yl)-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine?
6-(2,8-dioctylphenothiazin-10-yl)-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 645.02 g/mol, XLogP of 11.30, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,8-dioctylphenothiazin-10-yl)-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 110189438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).