N-butyl-7-methoxy-N-pentadecyl-10-prop-1-en-2-ylphenothiazin-3-amine

C35H54N2OS — CID 142295058

IUPACN-butyl-7-methoxy-N-pentadecyl-10-prop-1-en-2-ylphenothiazin-3-amine
SMILESC=C(C)N1c2ccc(OC)cc2Sc2cc(N(CCCC)CCCCCCCCCCCCCCC)ccc21
InChIInChI=1S/C35H54N2OS/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-26-36(25-9-7-2)30-21-23-32-34(27-30)39-35-28-31(38-5)22-24-33(35)37(32)29(3)4/h21-24,27-28H,3,6-20,25-26H2,1-2,4-5H3
InChIKeyWLLDSPDAYBPJAR-UHFFFAOYSA-N
MW550.90 g/mol
LogP11.53
Rot. Bonds20

About N-butyl-7-methoxy-N-pentadecyl-10-prop-1-en-2-ylphenothiazin-3-amine

N-butyl-7-methoxy-N-pentadecyl-10-prop-1-en-2-ylphenothiazin-3-amine (PubChem CID 142295058) has the molecular formula C35H54N2OS and a molecular weight of 550.90 g/mol. Its IUPAC name is N-butyl-7-methoxy-N-pentadecyl-10-prop-1-en-2-ylphenothiazin-3-amine.

Molecular Properties

Compound NameN-butyl-7-methoxy-N-pentadecyl-10-prop-1-en-2-ylphenothiazin-3-amine
PubChem CID142295058
Molecular FormulaC35H54N2OS
Molecular Weight550.90 g/mol
Exact Mass550.40
IUPAC NameN-butyl-7-methoxy-N-pentadecyl-10-prop-1-en-2-ylphenothiazin-3-amine
SMILESC=C(C)N1c2ccc(OC)cc2Sc2cc(N(CCCC)CCCCCCCCCCCCCCC)ccc21
InChIInChI=1S/C35H54N2OS/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-26-36(25-9-7-2)30-21-23-32-34(27-30)39-35-28-31(38-5)22-24-33(35)37(32)29(3)4/h21-24,27-28H,3,6-20,25-26H2,1-2,4-5H3
InChIKeyWLLDSPDAYBPJAR-UHFFFAOYSA-N
XLogP11.53
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.90
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-N-pentadecyl-10-prop-1-en-2-ylphenothiazin-3-amine?
The IUPAC name of N-butyl-7-methoxy-N-pentadecyl-10-prop-1-en-2-ylphenothiazin-3-amine (CID 142295058) is N-butyl-7-methoxy-N-pentadecyl-10-prop-1-en-2-ylphenothiazin-3-amine.
What is the SMILES notation for N-butyl-7-methoxy-N-pentadecyl-10-prop-1-en-2-ylphenothiazin-3-amine?
The canonical SMILES for N-butyl-7-methoxy-N-pentadecyl-10-prop-1-en-2-ylphenothiazin-3-amine is C=C(C)N1c2ccc(OC)cc2Sc2cc(N(CCCC)CCCCCCCCCCCCCCC)ccc21.
What is the InChIKey of N-butyl-7-methoxy-N-pentadecyl-10-prop-1-en-2-ylphenothiazin-3-amine?
The InChIKey is WLLDSPDAYBPJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N2OS/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-26-36(25-9-7-2)30-21-23-32-34(27-30)39-35-28-31(38-5)22-24-33(35)37(32)29(3)4/h21-24,27-28H,3,6-20,25-26H2,1-2,4-5H3.
What are the key properties of N-butyl-7-methoxy-N-pentadecyl-10-prop-1-en-2-ylphenothiazin-3-amine?
N-butyl-7-methoxy-N-pentadecyl-10-prop-1-en-2-ylphenothiazin-3-amine has a molecular weight of 550.90 g/mol, XLogP of 11.53, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-7-methoxy-N-pentadecyl-10-prop-1-en-2-ylphenothiazin-3-amine is sourced from PubChem (CID 142295058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).