2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol;ethane;methanamine

C33H51N5O — CID 145086893

About 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol;ethane;methanamine

2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol;ethane;methanamine (PubChem CID 145086893) has the molecular formula C33H51N5O and a molecular weight of 533.81 g/mol. Its IUPAC name is 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol;ethane;methanamine.

Molecular Properties

• Compound Name: 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol;ethane;methanamine
• PubChem CID: 145086893
• Molecular Formula: C33H51N5O
• Molecular Weight: 533.81 g/mol
• Exact Mass: 533.41
• IUPAC Name: 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol;ethane;methanamine
• SMILES: C=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/C)/C=N/C)c(NC3CCCCC(C)C3O)n2)c1.CC.CN
• InChI: InChI=1S/C30H40N4O.C2H6.CH5N/c1-7-22(19-31-4)26-16-17-27(25-14-11-13-24(18-25)23(8-2)20-34(5)6)32-30(26)33-28-15-10-9-12-21(3)29(28)35;2*1-2/h7-8,11,13-14,16-21,28-29,35H,2,9-10,12,15H2,1,3-6H3,(H,32,33);1-2H3;2H2,1H3/b22-7+,23-20+,31-19+
• InChIKey: LTXQECYQICKOKL-QQMTZGLDSA-N
• XLogP: 6.89
• TPSA: 86.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.81
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol;ethane;methanamine?

The IUPAC name of 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol;ethane;methanamine (CID 145086893) is 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol;ethane;methanamine.

What is the SMILES notation for 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol;ethane;methanamine?

The canonical SMILES for 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol;ethane;methanamine is C=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/C)/C=N/C)c(NC3CCCCC(C)C3O)n2)c1.CC.CN.

What is the InChIKey of 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol;ethane;methanamine?

The InChIKey is LTXQECYQICKOKL-QQMTZGLDSA-N. The full InChI is InChI=1S/C30H40N4O.C2H6.CH5N/c1-7-22(19-31-4)26-16-17-27(25-14-11-13-24(18-25)23(8-2)20-34(5)6)32-30(26)33-28-15-10-9-12-21(3)29(28)35;2*1-2/h7-8,11,13-14,16-21,28-29,35H,2,9-10,12,15H2,1,3-6H3,(H,32,33);1-2H3;2H2,1H3/b22-7+,23-20+,31-19+;;.

What are the key properties of 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol;ethane;methanamine?

2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol;ethane;methanamine has a molecular weight of 533.81 g/mol, XLogP of 6.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol;ethane;methanamine is sourced from PubChem (CID 145086893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).