[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]phenyl]-bis[4-[bis(3-cyanopropyl)amino]phenyl]azanium

C62H69N14+ — CID 21301840

IUPAC[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]phenyl]-bis[4-[bis(3-cyanopropyl)amino]phenyl]azanium
SMILESN#CCCCN(CCCC#N)c1ccc(N(c2ccc(N(CCCC#N)CCCC#N)cc2)c2ccc([NH+](c3ccc(N(CCCC#N)CCCC#N)cc3)c3ccc(N(CCCC#N)CCCC#N)cc3)cc2)cc1
InChIInChI=1S/C62H68N14/c63-37-1-9-45-71(46-10-2-38-64)53-17-25-57(26-18-53)75(58-27-19-54(20-28-58)72(47-11-3-39-65)48-12-4-40-66)61-33-35-62(36-34-61)76(59-29-21-55(22-30-59)73(49-13-5-41-67)50-14-6-42-68)60-31-23-56(24-32-60)74(51-15-7-43-69)52-16-8-44-70/h17-36H,1-16,45-52H2/p+1
InChIKeyYYPSDIXFDFZKNQ-UHFFFAOYSA-O
MW1010.33 g/mol
LogP12.99
Rot. Bonds34

About [4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]phenyl]-bis[4-[bis(3-cyanopropyl)amino]phenyl]azanium

[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]phenyl]-bis[4-[bis(3-cyanopropyl)amino]phenyl]azanium (PubChem CID 21301840) has the molecular formula C62H69N14+ and a molecular weight of 1010.33 g/mol. Its IUPAC name is [4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]phenyl]-bis[4-[bis(3-cyanopropyl)amino]phenyl]azanium.

Molecular Properties

Compound Name[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]phenyl]-bis[4-[bis(3-cyanopropyl)amino]phenyl]azanium
PubChem CID21301840
Molecular FormulaC62H69N14+
Molecular Weight1010.33 g/mol
Exact Mass1009.58
IUPAC Name[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]phenyl]-bis[4-[bis(3-cyanopropyl)amino]phenyl]azanium
SMILESN#CCCCN(CCCC#N)c1ccc(N(c2ccc(N(CCCC#N)CCCC#N)cc2)c2ccc([NH+](c3ccc(N(CCCC#N)CCCC#N)cc3)c3ccc(N(CCCC#N)CCCC#N)cc3)cc2)cc1
InChIInChI=1S/C62H68N14/c63-37-1-9-45-71(46-10-2-38-64)53-17-25-57(26-18-53)75(58-27-19-54(20-28-58)72(47-11-3-39-65)48-12-4-40-66)61-33-35-62(36-34-61)76(59-29-21-55(22-30-59)73(49-13-5-41-67)50-14-6-42-68)60-31-23-56(24-32-60)74(51-15-7-43-69)52-16-8-44-70/h17-36H,1-16,45-52H2/p+1
InChIKeyYYPSDIXFDFZKNQ-UHFFFAOYSA-O
XLogP12.99
TPSA210.96 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.33
LogP ≤ 512.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile
CID 87481893
4-[4-[4-[bis(2-cyanoethyl)amino]-N-[4-[4-[bis(2-cyanoethyl)amino]-N-[4-[bis(2-cyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-cyanoethyl)anilino]butanenitrile
CID 134558745
4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[4-[bis(3-isocyanopropyl)amino]-N-[4-[bis(3-isocyanopropyl)amino]phenyl]anilino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile
CID 157079570
4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile
CID 155634779
tris[4-(dibutylamino)phenyl]azanium hexafluorophosphate
CID 172867632
[4-[bis[4-(dihexylamino)phenyl]azaniumyl]phenyl]-bis[4-(dihexylamino)phenyl]azanium dichlorate
CID 22360469
3-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-N-[4-[2-cyanoethyl(2-isocyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-isocyanoethyl)anilino]propanenitrile
CID 158833714
[4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate)
CID 19975040
[4-[bis[4-[bis(2-methylpropyl)amino]phenyl]azaniumyl]phenyl]-bis[4-[bis(2-methylpropyl)amino]phenyl]azanium
CID 155642161
3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile
CID 113473568
3-[N-(9-bromononyl)anilino]propanenitrile
CID 105343582
4-(4-fluoro-N-methylanilino)butanenitrile
CID 60965381

Frequently Asked Questions

What is the IUPAC name of [4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]phenyl]-bis[4-[bis(3-cyanopropyl)amino]phenyl]azanium?
The IUPAC name of [4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]phenyl]-bis[4-[bis(3-cyanopropyl)amino]phenyl]azanium (CID 21301840) is [4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]phenyl]-bis[4-[bis(3-cyanopropyl)amino]phenyl]azanium.
What is the SMILES notation for [4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]phenyl]-bis[4-[bis(3-cyanopropyl)amino]phenyl]azanium?
The canonical SMILES for [4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]phenyl]-bis[4-[bis(3-cyanopropyl)amino]phenyl]azanium is N#CCCCN(CCCC#N)c1ccc(N(c2ccc(N(CCCC#N)CCCC#N)cc2)c2ccc([NH+](c3ccc(N(CCCC#N)CCCC#N)cc3)c3ccc(N(CCCC#N)CCCC#N)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]phenyl]-bis[4-[bis(3-cyanopropyl)amino]phenyl]azanium?
The InChIKey is YYPSDIXFDFZKNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H68N14/c63-37-1-9-45-71(46-10-2-38-64)53-17-25-57(26-18-53)75(58-27-19-54(20-28-58)72(47-11-3-39-65)48-12-4-40-66)61-33-35-62(36-34-61)76(59-29-21-55(22-30-59)73(49-13-5-41-67)50-14-6-42-68)60-31-23-56(24-32-60)74(51-15-7-43-69)52-16-8-44-70/h17-36H,1-16,45-52H2/p+1.
What are the key properties of [4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]phenyl]-bis[4-[bis(3-cyanopropyl)amino]phenyl]azanium?
[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]phenyl]-bis[4-[bis(3-cyanopropyl)amino]phenyl]azanium has a molecular weight of 1010.33 g/mol, XLogP of 12.99, 34 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]phenyl]-bis[4-[bis(3-cyanopropyl)amino]phenyl]azanium is sourced from PubChem (CID 21301840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).