N,4-dimethyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-2-[[[(1-methylpyridin-1-ium-4-yl)methylideneamino]-penta-1,3-dien-3-ylamino]methyl]aniline

C28H34N6+2 — CID 123600976

IUPACN,4-dimethyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-2-[[[(1-methylpyridin-1-ium-4-yl)methylideneamino]-penta-1,3-dien-3-ylamino]methyl]aniline
SMILESC=CC(=CC)N(Cc1cc(C)ccc1N(C)N=Cc1cc[n+](C)cc1)N=Cc1cc[n+](C)cc1
InChIInChI=1S/C28H34N6/c1-7-27(8-2)34(30-21-25-13-17-32(5)18-14-25)22-26-19-23(3)9-10-28(26)33(6)29-20-24-11-15-31(4)16-12-24/h7-21H,1,22H2,2-6H3/q+2
InChIKeyWQDCZHVLJXIMTH-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.04
Rot. Bonds9

About N,4-dimethyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-2-[[[(1-methylpyridin-1-ium-4-yl)methylideneamino]-penta-1,3-dien-3-ylamino]methyl]aniline

N,4-dimethyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-2-[[[(1-methylpyridin-1-ium-4-yl)methylideneamino]-penta-1,3-dien-3-ylamino]methyl]aniline (PubChem CID 123600976) has the molecular formula C28H34N6+2 and a molecular weight of 454.62 g/mol. Its IUPAC name is N,4-dimethyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-2-[[[(1-methylpyridin-1-ium-4-yl)methylideneamino]-penta-1,3-dien-3-ylamino]methyl]aniline.

Molecular Properties

Compound NameN,4-dimethyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-2-[[[(1-methylpyridin-1-ium-4-yl)methylideneamino]-penta-1,3-dien-3-ylamino]methyl]aniline
PubChem CID123600976
Molecular FormulaC28H34N6+2
Molecular Weight454.62 g/mol
Exact Mass454.28
IUPAC NameN,4-dimethyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-2-[[[(1-methylpyridin-1-ium-4-yl)methylideneamino]-penta-1,3-dien-3-ylamino]methyl]aniline
SMILESC=CC(=CC)N(Cc1cc(C)ccc1N(C)N=Cc1cc[n+](C)cc1)N=Cc1cc[n+](C)cc1
InChIInChI=1S/C28H34N6/c1-7-27(8-2)34(30-21-25-13-17-32(5)18-14-25)22-26-19-23(3)9-10-28(26)33(6)29-20-24-11-15-31(4)16-12-24/h7-21H,1,22H2,2-6H3/q+2
InChIKeyWQDCZHVLJXIMTH-UHFFFAOYSA-N
XLogP4.04
TPSA38.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-2-[[[(1-methylpyridin-1-ium-4-yl)methylideneamino]-penta-1,3-dien-3-ylamino]methyl]aniline?
The IUPAC name of N,4-dimethyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-2-[[[(1-methylpyridin-1-ium-4-yl)methylideneamino]-penta-1,3-dien-3-ylamino]methyl]aniline (CID 123600976) is N,4-dimethyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-2-[[[(1-methylpyridin-1-ium-4-yl)methylideneamino]-penta-1,3-dien-3-ylamino]methyl]aniline.
What is the SMILES notation for N,4-dimethyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-2-[[[(1-methylpyridin-1-ium-4-yl)methylideneamino]-penta-1,3-dien-3-ylamino]methyl]aniline?
The canonical SMILES for N,4-dimethyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-2-[[[(1-methylpyridin-1-ium-4-yl)methylideneamino]-penta-1,3-dien-3-ylamino]methyl]aniline is C=CC(=CC)N(Cc1cc(C)ccc1N(C)N=Cc1cc[n+](C)cc1)N=Cc1cc[n+](C)cc1.
What is the InChIKey of N,4-dimethyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-2-[[[(1-methylpyridin-1-ium-4-yl)methylideneamino]-penta-1,3-dien-3-ylamino]methyl]aniline?
The InChIKey is WQDCZHVLJXIMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6/c1-7-27(8-2)34(30-21-25-13-17-32(5)18-14-25)22-26-19-23(3)9-10-28(26)33(6)29-20-24-11-15-31(4)16-12-24/h7-21H,1,22H2,2-6H3/q+2.
What are the key properties of N,4-dimethyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-2-[[[(1-methylpyridin-1-ium-4-yl)methylideneamino]-penta-1,3-dien-3-ylamino]methyl]aniline?
N,4-dimethyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-2-[[[(1-methylpyridin-1-ium-4-yl)methylideneamino]-penta-1,3-dien-3-ylamino]methyl]aniline has a molecular weight of 454.62 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]-2-[[[(1-methylpyridin-1-ium-4-yl)methylideneamino]-penta-1,3-dien-3-ylamino]methyl]aniline is sourced from PubChem (CID 123600976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).