ethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride

C39H57ClN6O5 — CID 161325943

IUPACethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride
SMILESC.CC(C)CCNCc1ccc(Oc2ccc(C(N)=O)cn2)cc1.CC(C)CCNCc1ccc(Oc2ccc(C(N)=O)cn2)cc1.CCO.Cl
InChIInChI=1S/2C18H23N3O2.C2H6O.CH4.ClH/c2*1-13(2)9-10-20-11-14-3-6-16(7-4-14)23-17-8-5-15(12-21-17)18(19)22;1-2-3;;/h2*3-8,12-13,20H,9-11H2,1-2H3,(H2,19,22);3H,2H2,1H3;1H4;1H
InChIKeyOYUGYMIMGANXAJ-UHFFFAOYSA-N
MW725.38 g/mol
LogP7.27
Rot. Bonds16

About ethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride

ethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride (PubChem CID 161325943) has the molecular formula C39H57ClN6O5 and a molecular weight of 725.38 g/mol. Its IUPAC name is ethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride.

Molecular Properties

Compound Nameethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride
PubChem CID161325943
Molecular FormulaC39H57ClN6O5
Molecular Weight725.38 g/mol
Exact Mass724.41
IUPAC Nameethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride
SMILESC.CC(C)CCNCc1ccc(Oc2ccc(C(N)=O)cn2)cc1.CC(C)CCNCc1ccc(Oc2ccc(C(N)=O)cn2)cc1.CCO.Cl
InChIInChI=1S/2C18H23N3O2.C2H6O.CH4.ClH/c2*1-13(2)9-10-20-11-14-3-6-16(7-4-14)23-17-8-5-15(12-21-17)18(19)22;1-2-3;;/h2*3-8,12-13,20H,9-11H2,1-2H3,(H2,19,22);3H,2H2,1H3;1H4;1H
InChIKeyOYUGYMIMGANXAJ-UHFFFAOYSA-N
XLogP7.27
TPSA174.71 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.38
LogP ≤ 57.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride?
The IUPAC name of ethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride (CID 161325943) is ethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride.
What is the SMILES notation for ethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride?
The canonical SMILES for ethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride is C.CC(C)CCNCc1ccc(Oc2ccc(C(N)=O)cn2)cc1.CC(C)CCNCc1ccc(Oc2ccc(C(N)=O)cn2)cc1.CCO.Cl.
What is the InChIKey of ethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride?
The InChIKey is OYUGYMIMGANXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H23N3O2.C2H6O.CH4.ClH/c2*1-13(2)9-10-20-11-14-3-6-16(7-4-14)23-17-8-5-15(12-21-17)18(19)22;1-2-3;;/h2*3-8,12-13,20H,9-11H2,1-2H3,(H2,19,22);3H,2H2,1H3;1H4;1H.
What are the key properties of ethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride?
ethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride has a molecular weight of 725.38 g/mol, XLogP of 7.27, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride is sourced from PubChem (CID 161325943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).