[2,5-dibutoxy-4-[2-(diethylcarbamoyl)phenyl]sulfanylphenyl]iminoazanium

C25H36N3O3S+ — CID 59081663

IUPAC[2,5-dibutoxy-4-[2-(diethylcarbamoyl)phenyl]sulfanylphenyl]iminoazanium
SMILESCCCCOc1cc(Sc2ccccc2C(=O)N(CC)CC)c(OCCCC)cc1N=[NH2+]
InChIInChI=1S/C25H35N3O3S/c1-5-9-15-30-21-18-24(22(17-20(21)27-26)31-16-10-6-2)32-23-14-12-11-13-19(23)25(29)28(7-3)8-4/h11-14,17-18,26H,5-10,15-16H2,1-4H3/p+1
InChIKeyPDDAAOXSASYUMQ-UHFFFAOYSA-O
MW458.65 g/mol
LogP5.52
Rot. Bonds14

About [2,5-dibutoxy-4-[2-(diethylcarbamoyl)phenyl]sulfanylphenyl]iminoazanium

[2,5-dibutoxy-4-[2-(diethylcarbamoyl)phenyl]sulfanylphenyl]iminoazanium (PubChem CID 59081663) has the molecular formula C25H36N3O3S+ and a molecular weight of 458.65 g/mol. Its IUPAC name is [2,5-dibutoxy-4-[2-(diethylcarbamoyl)phenyl]sulfanylphenyl]iminoazanium.

Molecular Properties

Compound Name[2,5-dibutoxy-4-[2-(diethylcarbamoyl)phenyl]sulfanylphenyl]iminoazanium
PubChem CID59081663
Molecular FormulaC25H36N3O3S+
Molecular Weight458.65 g/mol
Exact Mass458.25
IUPAC Name[2,5-dibutoxy-4-[2-(diethylcarbamoyl)phenyl]sulfanylphenyl]iminoazanium
SMILESCCCCOc1cc(Sc2ccccc2C(=O)N(CC)CC)c(OCCCC)cc1N=[NH2+]
InChIInChI=1S/C25H35N3O3S/c1-5-9-15-30-21-18-24(22(17-20(21)27-26)31-16-10-6-2)32-23-14-12-11-13-19(23)25(29)28(7-3)8-4/h11-14,17-18,26H,5-10,15-16H2,1-4H3/p+1
InChIKeyPDDAAOXSASYUMQ-UHFFFAOYSA-O
XLogP5.52
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(5-butoxy-4-phenylsulfanyl-2-prop-2-enoxyphenyl)iminoazanium
CID 59749944
2-(cyanomethylsulfanyl)-N,N-diethylbenzamide
CID 60629698
(2,4-dibutoxyphenyl)iminoazanium
CID 59821708
N,N-diethyl-2-(trifluoromethylsulfanyl)benzamide
CID 60753360
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-(chloromethoxy)-N,N-diethylbenzamide;hydrochloride
CID 173020221
zinc bis(2-butoxybenzoate)
CID 67242742
N,N-diethyl-2-hexadecoxy-5-nitrobenzamide
CID 54545678
4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
CID 59109681
N,N-diethyl-2-[2-(methylamino)ethyl]benzamide
CID 104547231
N-butyl-2-chloro-N-ethylbenzamide
CID 2164666
trimethylsilyl 2-(diethylcarbamoyl)benzoate
CID 12716767

Frequently Asked Questions

What is the IUPAC name of [2,5-dibutoxy-4-[2-(diethylcarbamoyl)phenyl]sulfanylphenyl]iminoazanium?
The IUPAC name of [2,5-dibutoxy-4-[2-(diethylcarbamoyl)phenyl]sulfanylphenyl]iminoazanium (CID 59081663) is [2,5-dibutoxy-4-[2-(diethylcarbamoyl)phenyl]sulfanylphenyl]iminoazanium.
What is the SMILES notation for [2,5-dibutoxy-4-[2-(diethylcarbamoyl)phenyl]sulfanylphenyl]iminoazanium?
The canonical SMILES for [2,5-dibutoxy-4-[2-(diethylcarbamoyl)phenyl]sulfanylphenyl]iminoazanium is CCCCOc1cc(Sc2ccccc2C(=O)N(CC)CC)c(OCCCC)cc1N=[NH2+].
What is the InChIKey of [2,5-dibutoxy-4-[2-(diethylcarbamoyl)phenyl]sulfanylphenyl]iminoazanium?
The InChIKey is PDDAAOXSASYUMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H35N3O3S/c1-5-9-15-30-21-18-24(22(17-20(21)27-26)31-16-10-6-2)32-23-14-12-11-13-19(23)25(29)28(7-3)8-4/h11-14,17-18,26H,5-10,15-16H2,1-4H3/p+1.
What are the key properties of [2,5-dibutoxy-4-[2-(diethylcarbamoyl)phenyl]sulfanylphenyl]iminoazanium?
[2,5-dibutoxy-4-[2-(diethylcarbamoyl)phenyl]sulfanylphenyl]iminoazanium has a molecular weight of 458.65 g/mol, XLogP of 5.52, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dibutoxy-4-[2-(diethylcarbamoyl)phenyl]sulfanylphenyl]iminoazanium is sourced from PubChem (CID 59081663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).