(1E)-N,N-dimethyl-2-[3-[6-methyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]buta-1,3-dien-1-amine;ethane;3-methyloxolane

C30H43N3O — CID 145086650

About (1E)-N,N-dimethyl-2-[3-[6-methyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]buta-1,3-dien-1-amine;ethane;3-methyloxolane

(1E)-N,N-dimethyl-2-[3-[6-methyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]buta-1,3-dien-1-amine;ethane;3-methyloxolane (PubChem CID 145086650) has the molecular formula C30H43N3O and a molecular weight of 461.69 g/mol. Its IUPAC name is (1E)-N,N-dimethyl-2-[3-[6-methyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]buta-1,3-dien-1-amine;ethane;3-methyloxolane.

Molecular Properties

• Compound Name: (1E)-N,N-dimethyl-2-[3-[6-methyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]buta-1,3-dien-1-amine;ethane;3-methyloxolane
• PubChem CID: 145086650
• Molecular Formula: C30H43N3O
• Molecular Weight: 461.69 g/mol
• Exact Mass: 461.34
• IUPAC Name: (1E)-N,N-dimethyl-2-[3-[6-methyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]buta-1,3-dien-1-amine;ethane;3-methyloxolane
• SMILES: C=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/C)/C=N/C)c(C)n2)c1.CC.CC1CCOC1
• InChI: InChI=1S/C23H27N3.C5H10O.C2H6/c1-7-18(15-24-4)22-12-13-23(25-17(22)3)21-11-9-10-20(14-21)19(8-2)16-26(5)6;1-5-2-3-6-4-5;1-2/h7-16H,2H2,1,3-6H3;5H,2-4H2,1H3;1-2H3/b18-7+,19-16+,24-15+
• InChIKey: VGSZCSJUCULRHJ-QKOWXYLWSA-N
• XLogP: 7.32
• TPSA: 37.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.69
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E)-N,N-dimethyl-2-[3-[6-methyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]buta-1,3-dien-1-amine;ethane;3-methyloxolane?

The IUPAC name of (1E)-N,N-dimethyl-2-[3-[6-methyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]buta-1,3-dien-1-amine;ethane;3-methyloxolane (CID 145086650) is (1E)-N,N-dimethyl-2-[3-[6-methyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]buta-1,3-dien-1-amine;ethane;3-methyloxolane.

What is the SMILES notation for (1E)-N,N-dimethyl-2-[3-[6-methyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]buta-1,3-dien-1-amine;ethane;3-methyloxolane?

The canonical SMILES for (1E)-N,N-dimethyl-2-[3-[6-methyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]buta-1,3-dien-1-amine;ethane;3-methyloxolane is C=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/C)/C=N/C)c(C)n2)c1.CC.CC1CCOC1.

What is the InChIKey of (1E)-N,N-dimethyl-2-[3-[6-methyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]buta-1,3-dien-1-amine;ethane;3-methyloxolane?

The InChIKey is VGSZCSJUCULRHJ-QKOWXYLWSA-N. The full InChI is InChI=1S/C23H27N3.C5H10O.C2H6/c1-7-18(15-24-4)22-12-13-23(25-17(22)3)21-11-9-10-20(14-21)19(8-2)16-26(5)6;1-5-2-3-6-4-5;1-2/h7-16H,2H2,1,3-6H3;5H,2-4H2,1H3;1-2H3/b18-7+,19-16+,24-15+;;.

What are the key properties of (1E)-N,N-dimethyl-2-[3-[6-methyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]buta-1,3-dien-1-amine;ethane;3-methyloxolane?

(1E)-N,N-dimethyl-2-[3-[6-methyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]buta-1,3-dien-1-amine;ethane;3-methyloxolane has a molecular weight of 461.69 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-N,N-dimethyl-2-[3-[6-methyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]buta-1,3-dien-1-amine;ethane;3-methyloxolane is sourced from PubChem (CID 145086650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).