[4-[bis[4-(dihexylamino)phenyl]azaniumyl]phenyl]-bis[4-(dihexylamino)phenyl]azanium dichlorate

C78H126Cl2N6O6 — CID 22360469

IUPAC[4-[bis[4-(dihexylamino)phenyl]azaniumyl]phenyl]-bis[4-(dihexylamino)phenyl]azanium dichlorate
SMILESCCCCCCN(CCCCCC)c1ccc([NH+](c2ccc(N(CCCCCC)CCCCCC)cc2)c2ccc([NH+](c3ccc(N(CCCCCC)CCCCCC)cc3)c3ccc(N(CCCCCC)CCCCCC)cc3)cc2)cc1.[O-][Cl+2]([O-])[O-].[O-][Cl+2]([O-])[O-]
InChIInChI=1S/C78H124N6.2ClO3/c1-9-17-25-33-61-79(62-34-26-18-10-2)69-41-49-73(50-42-69)83(74-51-43-70(44-52-74)80(63-35-27-19-11-3)64-36-28-20-12-4)77-57-59-78(60-58-77)84(75-53-45-71(46-54-75)81(65-37-29-21-13-5)66-38-30-22-14-6)76-55-47-72(48-56-76)82(67-39-31-23-15-7)68-40-32-24-16-8;2*2-1(3)4/h41-60H,9-40,61-68H2,1-8H3;;/q;2*-1/p+2
InChIKeyDVZBEBJQOHGRSO-UHFFFAOYSA-P
MW1314.81 g/mol
LogP14.78
Rot. Bonds50

About [4-[bis[4-(dihexylamino)phenyl]azaniumyl]phenyl]-bis[4-(dihexylamino)phenyl]azanium dichlorate

[4-[bis[4-(dihexylamino)phenyl]azaniumyl]phenyl]-bis[4-(dihexylamino)phenyl]azanium dichlorate (PubChem CID 22360469) has the molecular formula C78H126Cl2N6O6 and a molecular weight of 1314.81 g/mol. Its IUPAC name is [4-[bis[4-(dihexylamino)phenyl]azaniumyl]phenyl]-bis[4-(dihexylamino)phenyl]azanium dichlorate.

Molecular Properties

Compound Name[4-[bis[4-(dihexylamino)phenyl]azaniumyl]phenyl]-bis[4-(dihexylamino)phenyl]azanium dichlorate
PubChem CID22360469
Molecular FormulaC78H126Cl2N6O6
Molecular Weight1314.81 g/mol
Exact Mass1312.91
IUPAC Name[4-[bis[4-(dihexylamino)phenyl]azaniumyl]phenyl]-bis[4-(dihexylamino)phenyl]azanium dichlorate
SMILESCCCCCCN(CCCCCC)c1ccc([NH+](c2ccc(N(CCCCCC)CCCCCC)cc2)c2ccc([NH+](c3ccc(N(CCCCCC)CCCCCC)cc3)c3ccc(N(CCCCCC)CCCCCC)cc3)cc2)cc1.[O-][Cl+2]([O-])[O-].[O-][Cl+2]([O-])[O-]
InChIInChI=1S/C78H124N6.2ClO3/c1-9-17-25-33-61-79(62-34-26-18-10-2)69-41-49-73(50-42-69)83(74-51-43-70(44-52-74)80(63-35-27-19-11-3)64-36-28-20-12-4)77-57-59-78(60-58-77)84(75-53-45-71(46-54-75)81(65-37-29-21-13-5)66-38-30-22-14-6)76-55-47-72(48-56-76)82(67-39-31-23-15-7)68-40-32-24-16-8;2*2-1(3)4/h41-60H,9-40,61-68H2,1-8H3;;/q;2*-1/p+2
InChIKeyDVZBEBJQOHGRSO-UHFFFAOYSA-P
XLogP14.78
TPSA160.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds50
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001314.81
LogP ≤ 514.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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CID 71367267
tris[4-(dibutylamino)phenyl]azanium hexafluorophosphate
CID 172867632
4-[nonyl(pentyl)amino]phenol
CID 174874757
N,N-diheptyl-4-methylaniline
CID 20558578
[4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate)
CID 19975040
4-fluoro-N,N-dioctylaniline
CID 91747748
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
ethane;4-methyl-N,N-dipentylaniline
CID 144729542
N,4-dibutyl-N-octylaniline
CID 175203597

Frequently Asked Questions

What is the IUPAC name of [4-[bis[4-(dihexylamino)phenyl]azaniumyl]phenyl]-bis[4-(dihexylamino)phenyl]azanium dichlorate?
The IUPAC name of [4-[bis[4-(dihexylamino)phenyl]azaniumyl]phenyl]-bis[4-(dihexylamino)phenyl]azanium dichlorate (CID 22360469) is [4-[bis[4-(dihexylamino)phenyl]azaniumyl]phenyl]-bis[4-(dihexylamino)phenyl]azanium dichlorate.
What is the SMILES notation for [4-[bis[4-(dihexylamino)phenyl]azaniumyl]phenyl]-bis[4-(dihexylamino)phenyl]azanium dichlorate?
The canonical SMILES for [4-[bis[4-(dihexylamino)phenyl]azaniumyl]phenyl]-bis[4-(dihexylamino)phenyl]azanium dichlorate is CCCCCCN(CCCCCC)c1ccc([NH+](c2ccc(N(CCCCCC)CCCCCC)cc2)c2ccc([NH+](c3ccc(N(CCCCCC)CCCCCC)cc3)c3ccc(N(CCCCCC)CCCCCC)cc3)cc2)cc1.[O-][Cl+2]([O-])[O-].[O-][Cl+2]([O-])[O-].
What is the InChIKey of [4-[bis[4-(dihexylamino)phenyl]azaniumyl]phenyl]-bis[4-(dihexylamino)phenyl]azanium dichlorate?
The InChIKey is DVZBEBJQOHGRSO-UHFFFAOYSA-P. The full InChI is InChI=1S/C78H124N6.2ClO3/c1-9-17-25-33-61-79(62-34-26-18-10-2)69-41-49-73(50-42-69)83(74-51-43-70(44-52-74)80(63-35-27-19-11-3)64-36-28-20-12-4)77-57-59-78(60-58-77)84(75-53-45-71(46-54-75)81(65-37-29-21-13-5)66-38-30-22-14-6)76-55-47-72(48-56-76)82(67-39-31-23-15-7)68-40-32-24-16-8;2*2-1(3)4/h41-60H,9-40,61-68H2,1-8H3;;/q;2*-1/p+2.
What are the key properties of [4-[bis[4-(dihexylamino)phenyl]azaniumyl]phenyl]-bis[4-(dihexylamino)phenyl]azanium dichlorate?
[4-[bis[4-(dihexylamino)phenyl]azaniumyl]phenyl]-bis[4-(dihexylamino)phenyl]azanium dichlorate has a molecular weight of 1314.81 g/mol, XLogP of 14.78, 50 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[4-(dihexylamino)phenyl]azaniumyl]phenyl]-bis[4-(dihexylamino)phenyl]azanium dichlorate is sourced from PubChem (CID 22360469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).