3-butoxybutyl-butyl-[4-[[4-[butyl(3-methylbutyl)amino]phenyl]-(2-chlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium;ethane;1-methoxybutane;1-methoxy-3-methylbutane;3-sulfanylbutan-1-ol

C59H106ClN2O4S+ — CID 170745286

IUPAC3-butoxybutyl-butyl-[4-[[4-[butyl(3-methylbutyl)amino]phenyl]-(2-chlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium;ethane;1-methoxybutane;1-methoxy-3-methylbutane;3-sulfanylbutan-1-ol
SMILESCC.CC.CC(S)CCO.CCCCOC.CCCCOC(C)CC[N+](CCCC)=C1C=CC(=C(c2ccc(N(CCCC)CCC(C)C)cc2)c2ccccc2Cl)C=C1.COCCC(C)C
InChIInChI=1S/C40H58ClN2O.C6H14O.C5H12O.C4H10OS.2C2H6/c1-7-10-27-42(29-25-32(4)5)36-21-17-34(18-22-36)40(38-15-13-14-16-39(38)41)35-19-23-37(24-20-35)43(28-11-8-2)30-26-33(6)44-31-12-9-3;1-6(2)4-5-7-3;1-3-4-5-6-2;1-4(6)2-3-5;2*1-2/h13-24,32-33H,7-12,25-31H2,1-6H3;6H,4-5H2,1-3H3;3-5H2,1-2H3;4-6H,2-3H2,1H3;2*1-2H3/q+1;;;;;
InChIKeyMYUDKPFWIIRDTG-UHFFFAOYSA-N
MW975.03 g/mol
LogP16.62
Rot. Bonds27

About 3-butoxybutyl-butyl-[4-[[4-[butyl(3-methylbutyl)amino]phenyl]-(2-chlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium;ethane;1-methoxybutane;1-methoxy-3-methylbutane;3-sulfanylbutan-1-ol

3-butoxybutyl-butyl-[4-[[4-[butyl(3-methylbutyl)amino]phenyl]-(2-chlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium;ethane;1-methoxybutane;1-methoxy-3-methylbutane;3-sulfanylbutan-1-ol (PubChem CID 170745286) has the molecular formula C59H106ClN2O4S+ and a molecular weight of 975.03 g/mol. Its IUPAC name is 3-butoxybutyl-butyl-[4-[[4-[butyl(3-methylbutyl)amino]phenyl]-(2-chlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium;ethane;1-methoxybutane;1-methoxy-3-methylbutane;3-sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-butoxybutyl-butyl-[4-[[4-[butyl(3-methylbutyl)amino]phenyl]-(2-chlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium;ethane;1-methoxybutane;1-methoxy-3-methylbutane;3-sulfanylbutan-1-ol
PubChem CID170745286
Molecular FormulaC59H106ClN2O4S+
Molecular Weight975.03 g/mol
Exact Mass973.76
IUPAC Name3-butoxybutyl-butyl-[4-[[4-[butyl(3-methylbutyl)amino]phenyl]-(2-chlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium;ethane;1-methoxybutane;1-methoxy-3-methylbutane;3-sulfanylbutan-1-ol
SMILESCC.CC.CC(S)CCO.CCCCOC.CCCCOC(C)CC[N+](CCCC)=C1C=CC(=C(c2ccc(N(CCCC)CCC(C)C)cc2)c2ccccc2Cl)C=C1.COCCC(C)C
InChIInChI=1S/C40H58ClN2O.C6H14O.C5H12O.C4H10OS.2C2H6/c1-7-10-27-42(29-25-32(4)5)36-21-17-34(18-22-36)40(38-15-13-14-16-39(38)41)35-19-23-37(24-20-35)43(28-11-8-2)30-26-33(6)44-31-12-9-3;1-6(2)4-5-7-3;1-3-4-5-6-2;1-4(6)2-3-5;2*1-2/h13-24,32-33H,7-12,25-31H2,1-6H3;6H,4-5H2,1-3H3;3-5H2,1-2H3;4-6H,2-3H2,1H3;2*1-2H3/q+1;;;;;
InChIKeyMYUDKPFWIIRDTG-UHFFFAOYSA-N
XLogP16.62
TPSA54.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.03
LogP ≤ 516.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

butyl-[4-[(3-chlorophenyl)-[4-[ethyl-[3-(3-sulfanylbutoxy)butyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(3-hydroxybutyl)azanium
CID 170745278
dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 135133892
dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 135133875
4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 135133894
dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-(N-(4-methoxyphenyl)anilino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 21360375
[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
CID 59722344
[4-[bis[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
CID 59057711
butyl-[4-[[4-(N-butyl-4-decoxyanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-decoxyphenyl)azanium
CID 157157826
pentyl 2-[4-[bis(3-methylbutyl)amino]phenyl]prop-2-enoate
CID 22766142
[4-[[4-(diethylamino)phenyl]-(4-pentan-3-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]azanium;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 159791758
2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate
CID 102193736
butyl-[4-[[4-(N-butyl-2,6-dimethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,6-dimethylphenyl)azanium
CID 158976094

Frequently Asked Questions

What is the IUPAC name of 3-butoxybutyl-butyl-[4-[[4-[butyl(3-methylbutyl)amino]phenyl]-(2-chlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium;ethane;1-methoxybutane;1-methoxy-3-methylbutane;3-sulfanylbutan-1-ol?
The IUPAC name of 3-butoxybutyl-butyl-[4-[[4-[butyl(3-methylbutyl)amino]phenyl]-(2-chlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium;ethane;1-methoxybutane;1-methoxy-3-methylbutane;3-sulfanylbutan-1-ol (CID 170745286) is 3-butoxybutyl-butyl-[4-[[4-[butyl(3-methylbutyl)amino]phenyl]-(2-chlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium;ethane;1-methoxybutane;1-methoxy-3-methylbutane;3-sulfanylbutan-1-ol.
What is the SMILES notation for 3-butoxybutyl-butyl-[4-[[4-[butyl(3-methylbutyl)amino]phenyl]-(2-chlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium;ethane;1-methoxybutane;1-methoxy-3-methylbutane;3-sulfanylbutan-1-ol?
The canonical SMILES for 3-butoxybutyl-butyl-[4-[[4-[butyl(3-methylbutyl)amino]phenyl]-(2-chlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium;ethane;1-methoxybutane;1-methoxy-3-methylbutane;3-sulfanylbutan-1-ol is CC.CC.CC(S)CCO.CCCCOC.CCCCOC(C)CC[N+](CCCC)=C1C=CC(=C(c2ccc(N(CCCC)CCC(C)C)cc2)c2ccccc2Cl)C=C1.COCCC(C)C.
What is the InChIKey of 3-butoxybutyl-butyl-[4-[[4-[butyl(3-methylbutyl)amino]phenyl]-(2-chlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium;ethane;1-methoxybutane;1-methoxy-3-methylbutane;3-sulfanylbutan-1-ol?
The InChIKey is MYUDKPFWIIRDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58ClN2O.C6H14O.C5H12O.C4H10OS.2C2H6/c1-7-10-27-42(29-25-32(4)5)36-21-17-34(18-22-36)40(38-15-13-14-16-39(38)41)35-19-23-37(24-20-35)43(28-11-8-2)30-26-33(6)44-31-12-9-3;1-6(2)4-5-7-3;1-3-4-5-6-2;1-4(6)2-3-5;2*1-2/h13-24,32-33H,7-12,25-31H2,1-6H3;6H,4-5H2,1-3H3;3-5H2,1-2H3;4-6H,2-3H2,1H3;2*1-2H3/q+1;;;;;.
What are the key properties of 3-butoxybutyl-butyl-[4-[[4-[butyl(3-methylbutyl)amino]phenyl]-(2-chlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium;ethane;1-methoxybutane;1-methoxy-3-methylbutane;3-sulfanylbutan-1-ol?
3-butoxybutyl-butyl-[4-[[4-[butyl(3-methylbutyl)amino]phenyl]-(2-chlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium;ethane;1-methoxybutane;1-methoxy-3-methylbutane;3-sulfanylbutan-1-ol has a molecular weight of 975.03 g/mol, XLogP of 16.62, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxybutyl-butyl-[4-[[4-[butyl(3-methylbutyl)amino]phenyl]-(2-chlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium;ethane;1-methoxybutane;1-methoxy-3-methylbutane;3-sulfanylbutan-1-ol is sourced from PubChem (CID 170745286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).