dipotassium;3-(dibutylamino)phenol;N,N-dibutyl-3-methoxyaniline;hydride;iodomethane;oxido formate

C31H53IK2N2O5 — CID 159935378

IUPACdipotassium;3-(dibutylamino)phenol;N,N-dibutyl-3-methoxyaniline;hydride;iodomethane;oxido formate
SMILESCCCCN(CCCC)c1cccc(O)c1.CCCCN(CCCC)c1cccc(OC)c1.CI.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C15H25NO.C14H23NO.CH3I.CH2O3.2K.H/c1-4-6-11-16(12-7-5-2)14-9-8-10-15(13-14)17-3;1-3-5-10-15(11-6-4-2)13-8-7-9-14(16)12-13;1-2;2-1-4-3;;;/h8-10,13H,4-7,11-12H2,1-3H3;7-9,12,16H,3-6,10-11H2,1-2H3;1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyKDMBFALAXPSKNV-UHFFFAOYSA-M
MW738.87 g/mol
LogP1.51
Rot. Bonds16

About dipotassium;3-(dibutylamino)phenol;N,N-dibutyl-3-methoxyaniline;hydride;iodomethane;oxido formate

dipotassium;3-(dibutylamino)phenol;N,N-dibutyl-3-methoxyaniline;hydride;iodomethane;oxido formate (PubChem CID 159935378) has the molecular formula C31H53IK2N2O5 and a molecular weight of 738.87 g/mol. Its IUPAC name is dipotassium;3-(dibutylamino)phenol;N,N-dibutyl-3-methoxyaniline;hydride;iodomethane;oxido formate.

Molecular Properties

Compound Namedipotassium;3-(dibutylamino)phenol;N,N-dibutyl-3-methoxyaniline;hydride;iodomethane;oxido formate
PubChem CID159935378
Molecular FormulaC31H53IK2N2O5
Molecular Weight738.87 g/mol
Exact Mass738.23
IUPAC Namedipotassium;3-(dibutylamino)phenol;N,N-dibutyl-3-methoxyaniline;hydride;iodomethane;oxido formate
SMILESCCCCN(CCCC)c1cccc(O)c1.CCCCN(CCCC)c1cccc(OC)c1.CI.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C15H25NO.C14H23NO.CH3I.CH2O3.2K.H/c1-4-6-11-16(12-7-5-2)14-9-8-10-15(13-14)17-3;1-3-5-10-15(11-6-4-2)13-8-7-9-14(16)12-13;1-2;2-1-4-3;;;/h8-10,13H,4-7,11-12H2,1-3H3;7-9,12,16H,3-6,10-11H2,1-2H3;1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyKDMBFALAXPSKNV-UHFFFAOYSA-M
XLogP1.51
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.87
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-(dioctylamino)phenol
CID 15734569
3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318197
2-[(N-butyl-3-methoxyanilino)methyl]benzenesulfonic acid
CID 88817471
N-hexyl-3-methoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 138518668
3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile
CID 4243106
2-[4-[(N-ethyl-3-methoxyanilino)methyl]phenyl]acetaldehyde
CID 155065101
dichloromethane;3-methoxy-N,N-diphenylaniline;3-(N-phenylanilino)phenol;tribromoborane
CID 158776848
CID 159548781
CID 159548781
2-(N-acetyl-3-methoxyanilino)-N-butyl-N-methylacetamide
CID 113173373
N-(butoxyamino)-N-(3-methoxyphenyl)formamide
CID 174649793
N'-(3-methoxyphenyl)-N'-(3-methylsulfonylpropyl)propane-1,3-diamine
CID 63190455
ethane;3-methoxyphenol
CID 142018283

Frequently Asked Questions

What is the IUPAC name of dipotassium;3-(dibutylamino)phenol;N,N-dibutyl-3-methoxyaniline;hydride;iodomethane;oxido formate?
The IUPAC name of dipotassium;3-(dibutylamino)phenol;N,N-dibutyl-3-methoxyaniline;hydride;iodomethane;oxido formate (CID 159935378) is dipotassium;3-(dibutylamino)phenol;N,N-dibutyl-3-methoxyaniline;hydride;iodomethane;oxido formate.
What is the SMILES notation for dipotassium;3-(dibutylamino)phenol;N,N-dibutyl-3-methoxyaniline;hydride;iodomethane;oxido formate?
The canonical SMILES for dipotassium;3-(dibutylamino)phenol;N,N-dibutyl-3-methoxyaniline;hydride;iodomethane;oxido formate is CCCCN(CCCC)c1cccc(O)c1.CCCCN(CCCC)c1cccc(OC)c1.CI.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;3-(dibutylamino)phenol;N,N-dibutyl-3-methoxyaniline;hydride;iodomethane;oxido formate?
The InChIKey is KDMBFALAXPSKNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H25NO.C14H23NO.CH3I.CH2O3.2K.H/c1-4-6-11-16(12-7-5-2)14-9-8-10-15(13-14)17-3;1-3-5-10-15(11-6-4-2)13-8-7-9-14(16)12-13;1-2;2-1-4-3;;;/h8-10,13H,4-7,11-12H2,1-3H3;7-9,12,16H,3-6,10-11H2,1-2H3;1H3;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;3-(dibutylamino)phenol;N,N-dibutyl-3-methoxyaniline;hydride;iodomethane;oxido formate?
dipotassium;3-(dibutylamino)phenol;N,N-dibutyl-3-methoxyaniline;hydride;iodomethane;oxido formate has a molecular weight of 738.87 g/mol, XLogP of 1.51, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-(dibutylamino)phenol;N,N-dibutyl-3-methoxyaniline;hydride;iodomethane;oxido formate is sourced from PubChem (CID 159935378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).