4-[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminohex-2-en-2-yl]pyridine-2-carboximidoyl]bicyclo[2.1.1]hexan-1-amine

About 4-[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminohex-2-en-2-yl]pyridine-2-carboximidoyl]bicyclo[2.1.1]hexan-1-amine

4-[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminohex-2-en-2-yl]pyridine-2-carboximidoyl]bicyclo[2.1.1]hexan-1-amine (PubChem CID 145086758) has the molecular formula C31H39N5 and a molecular weight of 481.69 g/mol. Its IUPAC name is 4-[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminohex-2-en-2-yl]pyridine-2-carboximidoyl]bicyclo[2.1.1]hexan-1-amine.

Molecular Properties

Compound Name	4-[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminohex-2-en-2-yl]pyridine-2-carboximidoyl]bicyclo[2.1.1]hexan-1-amine
PubChem CID	145086758
Molecular Formula	C31H39N5
Molecular Weight	481.69 g/mol
Exact Mass	481.32
IUPAC Name	4-[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminohex-2-en-2-yl]pyridine-2-carboximidoyl]bicyclo[2.1.1]hexan-1-amine
SMILES	[H]/N=C(/c1nc(-c2cccc(/C(C=C)=C/N(C)C)c2)ccc1C(=C/CCC)/C=N/C)C12CCC(N)(C1)C2
InChI	InChI=1S/C31H39N5/c1-6-8-10-25(18-34-3)26-13-14-27(24-12-9-11-23(17-24)22(7-2)19-36(4)5)35-28(26)29(32)30-15-16-31(33,20-30)21-30/h7,9-14,17-19,32H,2,6,8,15-16,20-21,33H2,1,3-5H3/b22-19+,25-10+,32-29-,34-18+
InChIKey	RCLUERKSOLKNKV-ZNAVYEFCSA-N
XLogP	6.36
TPSA	78.36 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.69
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminohex-2-en-2-yl]pyridine-2-carboximidoyl]bicyclo[2.1.1]hexan-1-amine?

The IUPAC name of 4-[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminohex-2-en-2-yl]pyridine-2-carboximidoyl]bicyclo[2.1.1]hexan-1-amine (CID 145086758) is 4-[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminohex-2-en-2-yl]pyridine-2-carboximidoyl]bicyclo[2.1.1]hexan-1-amine.

What is the SMILES notation for 4-[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminohex-2-en-2-yl]pyridine-2-carboximidoyl]bicyclo[2.1.1]hexan-1-amine?

The canonical SMILES for 4-[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminohex-2-en-2-yl]pyridine-2-carboximidoyl]bicyclo[2.1.1]hexan-1-amine is [H]/N=C(/c1nc(-c2cccc(/C(C=C)=C/N(C)C)c2)ccc1C(=C/CCC)/C=N/C)C12CCC(N)(C1)C2.

What is the InChIKey of 4-[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminohex-2-en-2-yl]pyridine-2-carboximidoyl]bicyclo[2.1.1]hexan-1-amine?

The InChIKey is RCLUERKSOLKNKV-ZNAVYEFCSA-N. The full InChI is InChI=1S/C31H39N5/c1-6-8-10-25(18-34-3)26-13-14-27(24-12-9-11-23(17-24)22(7-2)19-36(4)5)35-28(26)29(32)30-15-16-31(33,20-30)21-30/h7,9-14,17-19,32H,2,6,8,15-16,20-21,33H2,1,3-5H3/b22-19+,25-10+,32-29-,34-18+.

What are the key properties of 4-[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminohex-2-en-2-yl]pyridine-2-carboximidoyl]bicyclo[2.1.1]hexan-1-amine?

4-[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminohex-2-en-2-yl]pyridine-2-carboximidoyl]bicyclo[2.1.1]hexan-1-amine has a molecular weight of 481.69 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminohex-2-en-2-yl]pyridine-2-carboximidoyl]bicyclo[2.1.1]hexan-1-amine is sourced from PubChem (CID 145086758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).