[4-[4-(dibutylamino)-N-[4-[ethoxymethyl(ethynoxymethyl)amino]phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]-[4-[ethoxymethyl(ethynoxymethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium

C58H76N6O4+2 — CID 59729508

IUPAC[4-[4-(dibutylamino)-N-[4-[ethoxymethyl(ethynoxymethyl)amino]phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]-[4-[ethoxymethyl(ethynoxymethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESC#COCN(COCC)c1ccc(N(c2ccc(N(CCCC)CCCC)cc2)c2ccc([N+](=C3C=CC(=[N+](COC#C)COCC)C=C3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1
InChIInChI=1S/C58H76N6O4/c1-9-17-41-59(42-18-10-2)49-21-29-53(30-22-49)63(55-33-25-51(26-34-55)61(45-65-13-5)46-66-14-6)57-37-39-58(40-38-57)64(54-31-23-50(24-32-54)60(43-19-11-3)44-20-12-4)56-35-27-52(28-36-56)62(47-67-15-7)48-68-16-8/h5,7,21-40H,9-12,14,16-20,41-48H2,1-4,6,8H3/q+2
InChIKeyDKXQLHOUDMKKOF-UHFFFAOYSA-N
MW921.28 g/mol
LogP12.75
Rot. Bonds30

About [4-[4-(dibutylamino)-N-[4-[ethoxymethyl(ethynoxymethyl)amino]phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]-[4-[ethoxymethyl(ethynoxymethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium

[4-[4-(dibutylamino)-N-[4-[ethoxymethyl(ethynoxymethyl)amino]phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]-[4-[ethoxymethyl(ethynoxymethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 59729508) has the molecular formula C58H76N6O4+2 and a molecular weight of 921.28 g/mol. Its IUPAC name is [4-[4-(dibutylamino)-N-[4-[ethoxymethyl(ethynoxymethyl)amino]phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]-[4-[ethoxymethyl(ethynoxymethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Name[4-[4-(dibutylamino)-N-[4-[ethoxymethyl(ethynoxymethyl)amino]phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]-[4-[ethoxymethyl(ethynoxymethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID59729508
Molecular FormulaC58H76N6O4+2
Molecular Weight921.28 g/mol
Exact Mass920.59
IUPAC Name[4-[4-(dibutylamino)-N-[4-[ethoxymethyl(ethynoxymethyl)amino]phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]-[4-[ethoxymethyl(ethynoxymethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESC#COCN(COCC)c1ccc(N(c2ccc(N(CCCC)CCCC)cc2)c2ccc([N+](=C3C=CC(=[N+](COC#C)COCC)C=C3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1
InChIInChI=1S/C58H76N6O4/c1-9-17-41-59(42-18-10-2)49-21-29-53(30-22-49)63(55-33-25-51(26-34-55)61(45-65-13-5)46-66-14-6)57-37-39-58(40-38-57)64(54-31-23-50(24-32-54)60(43-19-11-3)44-20-12-4)56-35-27-52(28-36-56)62(47-67-15-7)48-68-16-8/h5,7,21-40H,9-12,14,16-20,41-48H2,1-4,6,8H3/q+2
InChIKeyDKXQLHOUDMKKOF-UHFFFAOYSA-N
XLogP12.75
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.28
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-(4-ethylphenyl)azanium
CID 59917943
1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione;[4-[4-(dihexylamino)-N-[4-(dihexylamino)phenyl]anilino]phenyl]-[4-(dihexylamino)phenyl]-(4-dihexylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;4-N-[4-[4-(dihexylamino)-N-[4-(dihexylamino)phenyl]anilino]phenyl]-4-N-[4-(dihexylamino)phenyl]-1-N,1-N-dihexylbenzene-1,4-diamine
CID 91215886
bis(4-aminophenyl)-[4-bis(4-aminophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]azanium;[4-[4-[bis(2-methylpropyl)amino]-N-[4-[bis(2-methylpropyl)amino]phenyl]anilino]phenyl]-[4-[bis(2-methylpropyl)amino]phenyl]-[4-[bis(2-methylpropyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]-[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;(4-diphenylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-diphenylazanium
CID 164960945
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine
CID 58480980
N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
CID 67427433
N,N-diheptyl-4-methylaniline
CID 20558578
ethane;4-methyl-N,N-dipentylaniline
CID 144729542
N,4-dibutyl-N-octylaniline
CID 175203597
N,N-dibutyl-4-[5-[2-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]ethynyl]thiophen-2-yl]aniline
CID 102315349
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
N,N-dibutyl-4-phenoxyaniline
CID 70287986

Frequently Asked Questions

What is the IUPAC name of [4-[4-(dibutylamino)-N-[4-[ethoxymethyl(ethynoxymethyl)amino]phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]-[4-[ethoxymethyl(ethynoxymethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The IUPAC name of [4-[4-(dibutylamino)-N-[4-[ethoxymethyl(ethynoxymethyl)amino]phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]-[4-[ethoxymethyl(ethynoxymethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium (CID 59729508) is [4-[4-(dibutylamino)-N-[4-[ethoxymethyl(ethynoxymethyl)amino]phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]-[4-[ethoxymethyl(ethynoxymethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium.
What is the SMILES notation for [4-[4-(dibutylamino)-N-[4-[ethoxymethyl(ethynoxymethyl)amino]phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]-[4-[ethoxymethyl(ethynoxymethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for [4-[4-(dibutylamino)-N-[4-[ethoxymethyl(ethynoxymethyl)amino]phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]-[4-[ethoxymethyl(ethynoxymethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium is C#COCN(COCC)c1ccc(N(c2ccc(N(CCCC)CCCC)cc2)c2ccc([N+](=C3C=CC(=[N+](COC#C)COCC)C=C3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(dibutylamino)-N-[4-[ethoxymethyl(ethynoxymethyl)amino]phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]-[4-[ethoxymethyl(ethynoxymethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is DKXQLHOUDMKKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H76N6O4/c1-9-17-41-59(42-18-10-2)49-21-29-53(30-22-49)63(55-33-25-51(26-34-55)61(45-65-13-5)46-66-14-6)57-37-39-58(40-38-57)64(54-31-23-50(24-32-54)60(43-19-11-3)44-20-12-4)56-35-27-52(28-36-56)62(47-67-15-7)48-68-16-8/h5,7,21-40H,9-12,14,16-20,41-48H2,1-4,6,8H3/q+2.
What are the key properties of [4-[4-(dibutylamino)-N-[4-[ethoxymethyl(ethynoxymethyl)amino]phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]-[4-[ethoxymethyl(ethynoxymethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
[4-[4-(dibutylamino)-N-[4-[ethoxymethyl(ethynoxymethyl)amino]phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]-[4-[ethoxymethyl(ethynoxymethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 921.28 g/mol, XLogP of 12.75, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dibutylamino)-N-[4-[ethoxymethyl(ethynoxymethyl)amino]phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]-[4-[ethoxymethyl(ethynoxymethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 59729508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).