N-butyl-7-methylidene-N-pentadecylphenothiazin-3-amine

C32H48N2S — CID 134318201

IUPACN-butyl-7-methylidene-N-pentadecylphenothiazin-3-amine
SMILESC=c1ccc2c(c1)Sc1cc(N(CCCC)CCCCCCCCCCCCCCC)ccc1N=2
InChIInChI=1S/C32H48N2S/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-24-34(23-7-5-2)28-20-22-30-32(26-28)35-31-25-27(3)19-21-29(31)33-30/h19-22,25-26H,3-18,23-24H2,1-2H3
InChIKeyCEWRKNNGMPKSPX-UHFFFAOYSA-N
MW492.82 g/mol
LogP9.21
Rot. Bonds18

About N-butyl-7-methylidene-N-pentadecylphenothiazin-3-amine

N-butyl-7-methylidene-N-pentadecylphenothiazin-3-amine (PubChem CID 134318201) has the molecular formula C32H48N2S and a molecular weight of 492.82 g/mol. Its IUPAC name is N-butyl-7-methylidene-N-pentadecylphenothiazin-3-amine.

Molecular Properties

Compound NameN-butyl-7-methylidene-N-pentadecylphenothiazin-3-amine
PubChem CID134318201
Molecular FormulaC32H48N2S
Molecular Weight492.82 g/mol
Exact Mass492.35
IUPAC NameN-butyl-7-methylidene-N-pentadecylphenothiazin-3-amine
SMILESC=c1ccc2c(c1)Sc1cc(N(CCCC)CCCCCCCCCCCCCCC)ccc1N=2
InChIInChI=1S/C32H48N2S/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-24-34(23-7-5-2)28-20-22-30-32(26-28)35-31-25-27(3)19-21-29(31)33-30/h19-22,25-26H,3-18,23-24H2,1-2H3
InChIKeyCEWRKNNGMPKSPX-UHFFFAOYSA-N
XLogP9.21
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.82
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-7-methylidene-N-pentadecylphenothiazin-3-amine?
The IUPAC name of N-butyl-7-methylidene-N-pentadecylphenothiazin-3-amine (CID 134318201) is N-butyl-7-methylidene-N-pentadecylphenothiazin-3-amine.
What is the SMILES notation for N-butyl-7-methylidene-N-pentadecylphenothiazin-3-amine?
The canonical SMILES for N-butyl-7-methylidene-N-pentadecylphenothiazin-3-amine is C=c1ccc2c(c1)Sc1cc(N(CCCC)CCCCCCCCCCCCCCC)ccc1N=2.
What is the InChIKey of N-butyl-7-methylidene-N-pentadecylphenothiazin-3-amine?
The InChIKey is CEWRKNNGMPKSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2S/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-24-34(23-7-5-2)28-20-22-30-32(26-28)35-31-25-27(3)19-21-29(31)33-30/h19-22,25-26H,3-18,23-24H2,1-2H3.
What are the key properties of N-butyl-7-methylidene-N-pentadecylphenothiazin-3-amine?
N-butyl-7-methylidene-N-pentadecylphenothiazin-3-amine has a molecular weight of 492.82 g/mol, XLogP of 9.21, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-7-methylidene-N-pentadecylphenothiazin-3-amine is sourced from PubChem (CID 134318201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).