methyl-methylidene-[3-[3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]phenyl]phenyl]azanium

C29H28N3O+ — CID 91550432

IUPACmethyl-methylidene-[3-[3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]phenyl]phenyl]azanium
SMILESC=[N+](C)c1cccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(-c3ccc(C)cc3)c2)c1
InChIInChI=1S/C29H27N3O/c1-20-8-12-23(13-9-20)25-14-26(24-6-5-7-28(17-24)32(3)4)16-27(15-25)29(33)31-19-22-11-10-21(2)30-18-22/h5-18H,3,19H2,1-2,4H3/p+1
InChIKeyUMSNUZSBDHBUOQ-UHFFFAOYSA-O
MW434.56 g/mol
LogP5.94
Rot. Bonds6

About methyl-methylidene-[3-[3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]phenyl]phenyl]azanium

methyl-methylidene-[3-[3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]phenyl]phenyl]azanium (PubChem CID 91550432) has the molecular formula C29H28N3O+ and a molecular weight of 434.56 g/mol. Its IUPAC name is methyl-methylidene-[3-[3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]phenyl]phenyl]azanium.

Molecular Properties

Compound Namemethyl-methylidene-[3-[3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]phenyl]phenyl]azanium
PubChem CID91550432
Molecular FormulaC29H28N3O+
Molecular Weight434.56 g/mol
Exact Mass434.22
IUPAC Namemethyl-methylidene-[3-[3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]phenyl]phenyl]azanium
SMILESC=[N+](C)c1cccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(-c3ccc(C)cc3)c2)c1
InChIInChI=1S/C29H27N3O/c1-20-8-12-23(13-9-20)25-14-26(24-6-5-7-28(17-24)32(3)4)16-27(15-25)29(33)31-19-22-11-10-21(2)30-18-22/h5-18H,3,19H2,1-2,4H3/p+1
InChIKeyUMSNUZSBDHBUOQ-UHFFFAOYSA-O
XLogP5.94
TPSA45.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-N,3-N-dimethyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,3-dicarboxamide
CID 58188040
3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 143959958
3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-pyridin-4-ylbenzamide
CID 45136907
3-(3-hydroxypyrrolidine-1-carbonyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 67053761
3-(2-hydroxyphenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 143959971
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 58187998
3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 45137636
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 45137948
3-(1-hydroxy-2-pyrrolidin-1-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 58188361
3-(4-hydroxyoxolan-3-yl)oxy-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 143859768
3-(2-cyanophenyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide
CID 161025112
N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide
CID 162182246

Frequently Asked Questions

What is the IUPAC name of methyl-methylidene-[3-[3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]phenyl]phenyl]azanium?
The IUPAC name of methyl-methylidene-[3-[3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]phenyl]phenyl]azanium (CID 91550432) is methyl-methylidene-[3-[3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]phenyl]phenyl]azanium.
What is the SMILES notation for methyl-methylidene-[3-[3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]phenyl]phenyl]azanium?
The canonical SMILES for methyl-methylidene-[3-[3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]phenyl]phenyl]azanium is C=[N+](C)c1cccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(-c3ccc(C)cc3)c2)c1.
What is the InChIKey of methyl-methylidene-[3-[3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]phenyl]phenyl]azanium?
The InChIKey is UMSNUZSBDHBUOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H27N3O/c1-20-8-12-23(13-9-20)25-14-26(24-6-5-7-28(17-24)32(3)4)16-27(15-25)29(33)31-19-22-11-10-21(2)30-18-22/h5-18H,3,19H2,1-2,4H3/p+1.
What are the key properties of methyl-methylidene-[3-[3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]phenyl]phenyl]azanium?
methyl-methylidene-[3-[3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]phenyl]phenyl]azanium has a molecular weight of 434.56 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-methylidene-[3-[3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]phenyl]phenyl]azanium is sourced from PubChem (CID 91550432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).