carbanide;carbonic acid;cobalt;tributyl-[4-[4-hydroxy-3-[2-[(2-hydroxy-5-pentyl-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-5-propan-2-ylphenyl]butyl]azanium

C45H77CoN3O5 — CID 159795596

IUPACcarbanide;carbonic acid;cobalt;tributyl-[4-[4-hydroxy-3-[2-[(2-hydroxy-5-pentyl-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-5-propan-2-ylphenyl]butyl]azanium
SMILESCCCCCc1cc(/C=N/CC/N=C/c2cc(CCCC[N+](CCCC)(CCCC)CCCC)cc(C(C)C)c2O)c(O)c(C(C)C)c1.O=C(O)O.[CH3-].[Co]
InChIInChI=1S/C43H71N3O2.CH2O3.CH3.Co/c1-9-13-17-20-36-28-38(42(47)40(30-36)34(5)6)32-44-22-23-45-33-39-29-37(31-41(35(7)8)43(39)48)21-18-19-27-46(24-14-10-2,25-15-11-3)26-16-12-4;2-1(3)4;;/h28-35H,9-27H2,1-8H3,(H-,44,45,47,48);(H2,2,3,4);1H3;/q;;-1;/p+1
InChIKeyOSGRRDBWNXHIDW-UHFFFAOYSA-O
MW799.06 g/mol
LogP11.83
Rot. Bonds25

About carbanide;carbonic acid;cobalt;tributyl-[4-[4-hydroxy-3-[2-[(2-hydroxy-5-pentyl-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-5-propan-2-ylphenyl]butyl]azanium

carbanide;carbonic acid;cobalt;tributyl-[4-[4-hydroxy-3-[2-[(2-hydroxy-5-pentyl-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-5-propan-2-ylphenyl]butyl]azanium (PubChem CID 159795596) has the molecular formula C45H77CoN3O5 and a molecular weight of 799.06 g/mol. Its IUPAC name is carbanide;carbonic acid;cobalt;tributyl-[4-[4-hydroxy-3-[2-[(2-hydroxy-5-pentyl-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-5-propan-2-ylphenyl]butyl]azanium.

Molecular Properties

Compound Namecarbanide;carbonic acid;cobalt;tributyl-[4-[4-hydroxy-3-[2-[(2-hydroxy-5-pentyl-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-5-propan-2-ylphenyl]butyl]azanium
PubChem CID159795596
Molecular FormulaC45H77CoN3O5
Molecular Weight799.06 g/mol
Exact Mass798.52
IUPAC Namecarbanide;carbonic acid;cobalt;tributyl-[4-[4-hydroxy-3-[2-[(2-hydroxy-5-pentyl-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-5-propan-2-ylphenyl]butyl]azanium
SMILESCCCCCc1cc(/C=N/CC/N=C/c2cc(CCCC[N+](CCCC)(CCCC)CCCC)cc(C(C)C)c2O)c(O)c(C(C)C)c1.O=C(O)O.[CH3-].[Co]
InChIInChI=1S/C43H71N3O2.CH2O3.CH3.Co/c1-9-13-17-20-36-28-38(42(47)40(30-36)34(5)6)32-44-22-23-45-33-39-29-37(31-41(35(7)8)43(39)48)21-18-19-27-46(24-14-10-2,25-15-11-3)26-16-12-4;2-1(3)4;;/h28-35H,9-27H2,1-8H3,(H-,44,45,47,48);(H2,2,3,4);1H3;/q;;-1;/p+1
InChIKeyOSGRRDBWNXHIDW-UHFFFAOYSA-O
XLogP11.83
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.06
LogP ≤ 511.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-[2-[(5-ethyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-6-propan-2-ylphenol
CID 137117917
4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate
CID 173034017
4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate
CID 159140445
2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol
CID 136835691
4-butan-2-yl-2-[2-[(5-butan-2-yl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-6-propan-2-ylphenol
CID 137160061
cobalt(2+);2,4-dibutyl-6-[3-[(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol;diacetate
CID 162242811
tributyl-[4-[4-hydroxy-3-[2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]ethyliminomethyl]-5-methylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium
CID 159103617
4-(decyliminomethyl)-2,6-di(propan-2-yl)phenol
CID 162108034
chromium;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-5-(5-methylnonan-5-yl)-3-propan-2-ylphenyl]methylideneamino]cyclobutyl]iminomethyl]-5-propan-2-ylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium
CID 158609489
4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-propan-2-ylphenol
CID 137099330
4-butyl-2-tert-butyl-6-[3-[(5-butyl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol
CID 137167260
bis(2-[(Z)-hydroxyiminomethyl]-6-methyl-4-nonylphenol);methane
CID 172929210

Frequently Asked Questions

What is the IUPAC name of carbanide;carbonic acid;cobalt;tributyl-[4-[4-hydroxy-3-[2-[(2-hydroxy-5-pentyl-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-5-propan-2-ylphenyl]butyl]azanium?
The IUPAC name of carbanide;carbonic acid;cobalt;tributyl-[4-[4-hydroxy-3-[2-[(2-hydroxy-5-pentyl-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-5-propan-2-ylphenyl]butyl]azanium (CID 159795596) is carbanide;carbonic acid;cobalt;tributyl-[4-[4-hydroxy-3-[2-[(2-hydroxy-5-pentyl-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-5-propan-2-ylphenyl]butyl]azanium.
What is the SMILES notation for carbanide;carbonic acid;cobalt;tributyl-[4-[4-hydroxy-3-[2-[(2-hydroxy-5-pentyl-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-5-propan-2-ylphenyl]butyl]azanium?
The canonical SMILES for carbanide;carbonic acid;cobalt;tributyl-[4-[4-hydroxy-3-[2-[(2-hydroxy-5-pentyl-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-5-propan-2-ylphenyl]butyl]azanium is CCCCCc1cc(/C=N/CC/N=C/c2cc(CCCC[N+](CCCC)(CCCC)CCCC)cc(C(C)C)c2O)c(O)c(C(C)C)c1.O=C(O)O.[CH3-].[Co].
What is the InChIKey of carbanide;carbonic acid;cobalt;tributyl-[4-[4-hydroxy-3-[2-[(2-hydroxy-5-pentyl-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-5-propan-2-ylphenyl]butyl]azanium?
The InChIKey is OSGRRDBWNXHIDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H71N3O2.CH2O3.CH3.Co/c1-9-13-17-20-36-28-38(42(47)40(30-36)34(5)6)32-44-22-23-45-33-39-29-37(31-41(35(7)8)43(39)48)21-18-19-27-46(24-14-10-2,25-15-11-3)26-16-12-4;2-1(3)4;;/h28-35H,9-27H2,1-8H3,(H-,44,45,47,48);(H2,2,3,4);1H3;/q;;-1;/p+1.
What are the key properties of carbanide;carbonic acid;cobalt;tributyl-[4-[4-hydroxy-3-[2-[(2-hydroxy-5-pentyl-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-5-propan-2-ylphenyl]butyl]azanium?
carbanide;carbonic acid;cobalt;tributyl-[4-[4-hydroxy-3-[2-[(2-hydroxy-5-pentyl-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-5-propan-2-ylphenyl]butyl]azanium has a molecular weight of 799.06 g/mol, XLogP of 11.83, 25 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;carbonic acid;cobalt;tributyl-[4-[4-hydroxy-3-[2-[(2-hydroxy-5-pentyl-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-5-propan-2-ylphenyl]butyl]azanium is sourced from PubChem (CID 159795596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).