1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[2-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol

C54H52N6O4 — CID 12023189

IUPAC1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[2-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
SMILESCCn1c2ccccc2c2cc(/C=N/N(CC(O)COc3ccccc3OCC(O)CN(/N=C/c3ccc4c(c3)c3ccccc3n4CC)c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C54H52N6O4/c1-3-57-49-23-13-11-21-45(49)47-31-39(27-29-51(47)57)33-55-59(41-17-7-5-8-18-41)35-43(61)37-63-53-25-15-16-26-54(53)64-38-44(62)36-60(42-19-9-6-10-20-42)56-34-40-28-30-52-48(32-40)46-22-12-14-24-50(46)58(52)4-2/h5-34,43-44,61-62H,3-4,35-38H2,1-2H3/b55-33+,56-34+
InChIKeyNZEHIEHEQNJQIC-JPCJTSISSA-N
MW849.05 g/mol
LogP10.50
Rot. Bonds18

About 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[2-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol

1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[2-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol (PubChem CID 12023189) has the molecular formula C54H52N6O4 and a molecular weight of 849.05 g/mol. Its IUPAC name is 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[2-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[2-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
PubChem CID12023189
Molecular FormulaC54H52N6O4
Molecular Weight849.05 g/mol
Exact Mass848.41
IUPAC Name1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[2-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
SMILESCCn1c2ccccc2c2cc(/C=N/N(CC(O)COc3ccccc3OCC(O)CN(/N=C/c3ccc4c(c3)c3ccccc3n4CC)c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C54H52N6O4/c1-3-57-49-23-13-11-21-45(49)47-31-39(27-29-51(47)57)33-55-59(41-17-7-5-8-18-41)35-43(61)37-63-53-25-15-16-26-54(53)64-38-44(62)36-60(42-19-9-6-10-20-42)56-34-40-28-30-52-48(32-40)46-22-12-14-24-50(46)58(52)4-2/h5-34,43-44,61-62H,3-4,35-38H2,1-2H3/b55-33+,56-34+
InChIKeyNZEHIEHEQNJQIC-JPCJTSISSA-N
XLogP10.50
TPSA99.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.05
LogP ≤ 510.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 12023188
1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylpropan-2-ol
CID 59653627
1-[5-(diethylamino)-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenoxy]-3-(N-[(E)-[6-[(E)-[[3-[5-(diethylamino)-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenoxy]-2-hydroxypropyl]-phenylhydrazinylidene]methyl]-9-ethylcarbazol-3-yl]methylideneamino]anilino)propan-2-ol
CID 58803551
1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-(N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]anilino)propan-2-ol;1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)propan-2-ol;1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol
CID 172936208
1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[[4-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylphenyl]methyl]phenyl]sulfanylpropan-2-ol
CID 15509279
1-(N-[(Z)-[9-ethyl-6-[(Z)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]carbazol-3-yl]methylideneamino]anilino)-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylpropan-2-ol
CID 91321684
N-[(4-ethenylphenyl)methyl]-N-[[9-ethyl-6-(9-ethylcarbazol-3-yl)carbazol-3-yl]methylideneamino]aniline
CID 155899468
1-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[4-[[4-[4-[3-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-sulfanylpropyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanylpropane-2-thiol
CID 72573029
N,N'-bis[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine
CID 20734223
N-ethyl-N-[(9-methylcarbazol-3-yl)methylideneamino]aniline
CID 58681613
N'-[(E)-(9-heptylcarbazol-3-yl)methylideneamino]-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]-N,N'-diphenylpentane-1,5-diamine
CID 21057530
1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-(N-[(E)-[4-(N-[4-[(E)-[[3-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]-phenylhydrazinylidene]methyl]phenyl]anilino)phenyl]methylideneamino]anilino)propan-2-ol
CID 58803552

Frequently Asked Questions

What is the IUPAC name of 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[2-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol?
The IUPAC name of 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[2-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol (CID 12023189) is 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[2-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[2-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol?
The canonical SMILES for 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[2-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol is CCn1c2ccccc2c2cc(/C=N/N(CC(O)COc3ccccc3OCC(O)CN(/N=C/c3ccc4c(c3)c3ccccc3n4CC)c3ccccc3)c3ccccc3)ccc21.
What is the InChIKey of 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[2-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol?
The InChIKey is NZEHIEHEQNJQIC-JPCJTSISSA-N. The full InChI is InChI=1S/C54H52N6O4/c1-3-57-49-23-13-11-21-45(49)47-31-39(27-29-51(47)57)33-55-59(41-17-7-5-8-18-41)35-43(61)37-63-53-25-15-16-26-54(53)64-38-44(62)36-60(42-19-9-6-10-20-42)56-34-40-28-30-52-48(32-40)46-22-12-14-24-50(46)58(52)4-2/h5-34,43-44,61-62H,3-4,35-38H2,1-2H3/b55-33+,56-34+.
What are the key properties of 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[2-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol?
1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[2-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol has a molecular weight of 849.05 g/mol, XLogP of 10.50, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[2-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol is sourced from PubChem (CID 12023189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).