(3E)-1-methyl-1-(3-methylbuta-1,3-dien-2-yl)-2-propyl-3-[3-(2,3,4,7-tetrahydro-1H-benzo[7]annulen-7-ylmethylamino)but-3-en-2-ylidene]guanidine

C26H38N4 — CID 143343404

About (3E)-1-methyl-1-(3-methylbuta-1,3-dien-2-yl)-2-propyl-3-[3-(2,3,4,7-tetrahydro-1H-benzo[7]annulen-7-ylmethylamino)but-3-en-2-ylidene]guanidine

(3E)-1-methyl-1-(3-methylbuta-1,3-dien-2-yl)-2-propyl-3-[3-(2,3,4,7-tetrahydro-1H-benzo[7]annulen-7-ylmethylamino)but-3-en-2-ylidene]guanidine (PubChem CID 143343404) has the molecular formula C26H38N4 and a molecular weight of 406.62 g/mol. Its IUPAC name is (3E)-1-methyl-1-(3-methylbuta-1,3-dien-2-yl)-2-propyl-3-[3-(2,3,4,7-tetrahydro-1H-benzo[7]annulen-7-ylmethylamino)but-3-en-2-ylidene]guanidine.

Molecular Properties

• Compound Name: (3E)-1-methyl-1-(3-methylbuta-1,3-dien-2-yl)-2-propyl-3-[3-(2,3,4,7-tetrahydro-1H-benzo[7]annulen-7-ylmethylamino)but-3-en-2-ylidene]guanidine
• PubChem CID: 143343404
• Molecular Formula: C26H38N4
• Molecular Weight: 406.62 g/mol
• Exact Mass: 406.31
• IUPAC Name: (3E)-1-methyl-1-(3-methylbuta-1,3-dien-2-yl)-2-propyl-3-[3-(2,3,4,7-tetrahydro-1H-benzo[7]annulen-7-ylmethylamino)but-3-en-2-ylidene]guanidine
• SMILES: C=C(C)C(=C)N(C)C(/N=C(\C)C(=C)NCC1C=CC2=C(C=C1)CCCC2)=N\CCC
• InChI: InChI=1S/C26H38N4/c1-8-17-27-26(30(7)22(6)19(2)3)29-21(5)20(4)28-18-23-13-15-24-11-9-10-12-25(24)16-14-23/h13-16,23,28H,2,4,6,8-12,17-18H2,1,3,5,7H3/b27-26-,29-21+
• InChIKey: VHOHWCHWAQJCQN-UZUYRNPFSA-N
• XLogP: 5.95
• TPSA: 39.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.62
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-1-methyl-1-(3-methylbuta-1,3-dien-2-yl)-2-propyl-3-[3-(2,3,4,7-tetrahydro-1H-benzo[7]annulen-7-ylmethylamino)but-3-en-2-ylidene]guanidine?

The IUPAC name of (3E)-1-methyl-1-(3-methylbuta-1,3-dien-2-yl)-2-propyl-3-[3-(2,3,4,7-tetrahydro-1H-benzo[7]annulen-7-ylmethylamino)but-3-en-2-ylidene]guanidine (CID 143343404) is (3E)-1-methyl-1-(3-methylbuta-1,3-dien-2-yl)-2-propyl-3-[3-(2,3,4,7-tetrahydro-1H-benzo[7]annulen-7-ylmethylamino)but-3-en-2-ylidene]guanidine.

What is the SMILES notation for (3E)-1-methyl-1-(3-methylbuta-1,3-dien-2-yl)-2-propyl-3-[3-(2,3,4,7-tetrahydro-1H-benzo[7]annulen-7-ylmethylamino)but-3-en-2-ylidene]guanidine?

The canonical SMILES for (3E)-1-methyl-1-(3-methylbuta-1,3-dien-2-yl)-2-propyl-3-[3-(2,3,4,7-tetrahydro-1H-benzo[7]annulen-7-ylmethylamino)but-3-en-2-ylidene]guanidine is C=C(C)C(=C)N(C)C(/N=C(\C)C(=C)NCC1C=CC2=C(C=C1)CCCC2)=N\CCC.

What is the InChIKey of (3E)-1-methyl-1-(3-methylbuta-1,3-dien-2-yl)-2-propyl-3-[3-(2,3,4,7-tetrahydro-1H-benzo[7]annulen-7-ylmethylamino)but-3-en-2-ylidene]guanidine?

The InChIKey is VHOHWCHWAQJCQN-UZUYRNPFSA-N. The full InChI is InChI=1S/C26H38N4/c1-8-17-27-26(30(7)22(6)19(2)3)29-21(5)20(4)28-18-23-13-15-24-11-9-10-12-25(24)16-14-23/h13-16,23,28H,2,4,6,8-12,17-18H2,1,3,5,7H3/b27-26-,29-21+.

What are the key properties of (3E)-1-methyl-1-(3-methylbuta-1,3-dien-2-yl)-2-propyl-3-[3-(2,3,4,7-tetrahydro-1H-benzo[7]annulen-7-ylmethylamino)but-3-en-2-ylidene]guanidine?

(3E)-1-methyl-1-(3-methylbuta-1,3-dien-2-yl)-2-propyl-3-[3-(2,3,4,7-tetrahydro-1H-benzo[7]annulen-7-ylmethylamino)but-3-en-2-ylidene]guanidine has a molecular weight of 406.62 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-methyl-1-(3-methylbuta-1,3-dien-2-yl)-2-propyl-3-[3-(2,3,4,7-tetrahydro-1H-benzo[7]annulen-7-ylmethylamino)but-3-en-2-ylidene]guanidine is sourced from PubChem (CID 143343404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).