[2-(acetamidomethyl)-4-[6-(1-aminoethyl)-2-pyridinyl]-6-[(6-methyl-2-pyridinyl)amino]phenyl]methylideneazanium

C23H27N6O+ — CID 145002281

IUPAC[2-(acetamidomethyl)-4-[6-(1-aminoethyl)-2-pyridinyl]-6-[(6-methyl-2-pyridinyl)amino]phenyl]methylideneazanium
SMILESCC(=O)NCc1cc(-c2cccc(C(C)N)n2)cc(Nc2cccc(C)n2)c1C=[NH2+]
InChIInChI=1S/C23H26N6O/c1-14-6-4-9-23(27-14)29-22-11-17(21-8-5-7-20(28-21)15(2)25)10-18(19(22)12-24)13-26-16(3)30/h4-12,15,24H,13,25H2,1-3H3,(H,26,30)(H,27,29)/p+1
InChIKeyKCZOSBVOBXQWDN-UHFFFAOYSA-O
MW403.51 g/mol
LogP2.03
Rot. Bonds7

About [2-(acetamidomethyl)-4-[6-(1-aminoethyl)-2-pyridinyl]-6-[(6-methyl-2-pyridinyl)amino]phenyl]methylideneazanium

[2-(acetamidomethyl)-4-[6-(1-aminoethyl)-2-pyridinyl]-6-[(6-methyl-2-pyridinyl)amino]phenyl]methylideneazanium (PubChem CID 145002281) has the molecular formula C23H27N6O+ and a molecular weight of 403.51 g/mol. Its IUPAC name is [2-(acetamidomethyl)-4-[6-(1-aminoethyl)-2-pyridinyl]-6-[(6-methyl-2-pyridinyl)amino]phenyl]methylideneazanium.

Molecular Properties

Compound Name[2-(acetamidomethyl)-4-[6-(1-aminoethyl)-2-pyridinyl]-6-[(6-methyl-2-pyridinyl)amino]phenyl]methylideneazanium
PubChem CID145002281
Molecular FormulaC23H27N6O+
Molecular Weight403.51 g/mol
Exact Mass403.22
IUPAC Name[2-(acetamidomethyl)-4-[6-(1-aminoethyl)-2-pyridinyl]-6-[(6-methyl-2-pyridinyl)amino]phenyl]methylideneazanium
SMILESCC(=O)NCc1cc(-c2cccc(C(C)N)n2)cc(Nc2cccc(C)n2)c1C=[NH2+]
InChIInChI=1S/C23H26N6O/c1-14-6-4-9-23(27-14)29-22-11-17(21-8-5-7-20(28-21)15(2)25)10-18(19(22)12-24)13-26-16(3)30/h4-12,15,24H,13,25H2,1-3H3,(H,26,30)(H,27,29)/p+1
InChIKeyKCZOSBVOBXQWDN-UHFFFAOYSA-O
XLogP2.03
TPSA118.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(acetamidomethyl)-4-[6-(1-aminoethyl)-2-pyridinyl]-6-[(6-methyl-2-pyridinyl)amino]phenyl]methylideneazanium?
The IUPAC name of [2-(acetamidomethyl)-4-[6-(1-aminoethyl)-2-pyridinyl]-6-[(6-methyl-2-pyridinyl)amino]phenyl]methylideneazanium (CID 145002281) is [2-(acetamidomethyl)-4-[6-(1-aminoethyl)-2-pyridinyl]-6-[(6-methyl-2-pyridinyl)amino]phenyl]methylideneazanium.
What is the SMILES notation for [2-(acetamidomethyl)-4-[6-(1-aminoethyl)-2-pyridinyl]-6-[(6-methyl-2-pyridinyl)amino]phenyl]methylideneazanium?
The canonical SMILES for [2-(acetamidomethyl)-4-[6-(1-aminoethyl)-2-pyridinyl]-6-[(6-methyl-2-pyridinyl)amino]phenyl]methylideneazanium is CC(=O)NCc1cc(-c2cccc(C(C)N)n2)cc(Nc2cccc(C)n2)c1C=[NH2+].
What is the InChIKey of [2-(acetamidomethyl)-4-[6-(1-aminoethyl)-2-pyridinyl]-6-[(6-methyl-2-pyridinyl)amino]phenyl]methylideneazanium?
The InChIKey is KCZOSBVOBXQWDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N6O/c1-14-6-4-9-23(27-14)29-22-11-17(21-8-5-7-20(28-21)15(2)25)10-18(19(22)12-24)13-26-16(3)30/h4-12,15,24H,13,25H2,1-3H3,(H,26,30)(H,27,29)/p+1.
What are the key properties of [2-(acetamidomethyl)-4-[6-(1-aminoethyl)-2-pyridinyl]-6-[(6-methyl-2-pyridinyl)amino]phenyl]methylideneazanium?
[2-(acetamidomethyl)-4-[6-(1-aminoethyl)-2-pyridinyl]-6-[(6-methyl-2-pyridinyl)amino]phenyl]methylideneazanium has a molecular weight of 403.51 g/mol, XLogP of 2.03, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetamidomethyl)-4-[6-(1-aminoethyl)-2-pyridinyl]-6-[(6-methyl-2-pyridinyl)amino]phenyl]methylideneazanium is sourced from PubChem (CID 145002281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).