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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Related Compounds

3-(dibutylamino)-7-methoxyphenothiazine-10-carboxylic acid
CID 134285179
[3,7-bis(dibutylamino)phenothiazin-10-yl]-(4-chlorophenyl)methanone
CID 23375105
N-butyl-7-methylidene-N-pentadecylphenothiazin-3-amine
CID 134318201
bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid
CID 173423264
3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine
CID 139339353
N-decyl-N-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]-4-methoxyaniline
CID 142550002
3-N,3-N,7-N,7-N-tetrabutyl-10H-phenothiazine-3,7-diamine
CID 21441331
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N-hexyl-3-methoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 138518668
4-N-[4-[4-(dihexylamino)-N-[4-(dihexylamino)-3-methoxyphenyl]-3-methoxyanilino]phenyl]-4-N-[4-(dihexylamino)-3-methoxyphenyl]-1-N,1-N-dihexyl-2-methoxybenzene-1,4-diamine
CID 58862545
N-[(4-fluorophenyl)methyl]-4-methoxy-N-octylaniline
CID 138518679
N-[(4-fluorophenyl)methyl]-N-hexyl-4-methoxyaniline
CID 154621350

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).