N'-[2-cyclohexa-2,4-dien-1-yl-4-[6-(cyclohex-2-en-1-ylamino)-1-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-methylmethanediamine

C27H37N3 — CID 89395450

About N'-[2-cyclohexa-2,4-dien-1-yl-4-[6-(cyclohex-2-en-1-ylamino)-1-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-methylmethanediamine

N'-[2-cyclohexa-2,4-dien-1-yl-4-[6-(cyclohex-2-en-1-ylamino)-1-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-methylmethanediamine (PubChem CID 89395450) has the molecular formula C27H37N3 and a molecular weight of 403.61 g/mol. Its IUPAC name is N'-[2-cyclohexa-2,4-dien-1-yl-4-[6-(cyclohex-2-en-1-ylamino)-1-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-methylmethanediamine.

Molecular Properties

• Compound Name: N'-[2-cyclohexa-2,4-dien-1-yl-4-[6-(cyclohex-2-en-1-ylamino)-1-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-methylmethanediamine
• PubChem CID: 89395450
• Molecular Formula: C27H37N3
• Molecular Weight: 403.61 g/mol
• Exact Mass: 403.30
• IUPAC Name: N'-[2-cyclohexa-2,4-dien-1-yl-4-[6-(cyclohex-2-en-1-ylamino)-1-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-methylmethanediamine
• SMILES: CNCNC1=C(C2C=CC=CC2)C=C(C2(C)C=CC=CC2NC2C=CCCC2)CC1
• InChI: InChI=1S/C27H37N3/c1-27(18-10-9-15-26(27)30-23-13-7-4-8-14-23)22-16-17-25(29-20-28-2)24(19-22)21-11-5-3-6-12-21/h3,5-7,9-11,13,15,18-19,21,23,26,28-30H,4,8,12,14,16-17,20H2,1-2H3
• InChIKey: JLZQGWVBGCZSQK-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 36.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-cyclohexa-2,4-dien-1-yl-4-[6-(cyclohex-2-en-1-ylamino)-1-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-methylmethanediamine?

The IUPAC name of N'-[2-cyclohexa-2,4-dien-1-yl-4-[6-(cyclohex-2-en-1-ylamino)-1-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-methylmethanediamine (CID 89395450) is N'-[2-cyclohexa-2,4-dien-1-yl-4-[6-(cyclohex-2-en-1-ylamino)-1-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-methylmethanediamine.

What is the SMILES notation for N'-[2-cyclohexa-2,4-dien-1-yl-4-[6-(cyclohex-2-en-1-ylamino)-1-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-methylmethanediamine?

The canonical SMILES for N'-[2-cyclohexa-2,4-dien-1-yl-4-[6-(cyclohex-2-en-1-ylamino)-1-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-methylmethanediamine is CNCNC1=C(C2C=CC=CC2)C=C(C2(C)C=CC=CC2NC2C=CCCC2)CC1.

What is the InChIKey of N'-[2-cyclohexa-2,4-dien-1-yl-4-[6-(cyclohex-2-en-1-ylamino)-1-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-methylmethanediamine?

The InChIKey is JLZQGWVBGCZSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3/c1-27(18-10-9-15-26(27)30-23-13-7-4-8-14-23)22-16-17-25(29-20-28-2)24(19-22)21-11-5-3-6-12-21/h3,5-7,9-11,13,15,18-19,21,23,26,28-30H,4,8,12,14,16-17,20H2,1-2H3.

What are the key properties of N'-[2-cyclohexa-2,4-dien-1-yl-4-[6-(cyclohex-2-en-1-ylamino)-1-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-methylmethanediamine?

N'-[2-cyclohexa-2,4-dien-1-yl-4-[6-(cyclohex-2-en-1-ylamino)-1-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-methylmethanediamine has a molecular weight of 403.61 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-cyclohexa-2,4-dien-1-yl-4-[6-(cyclohex-2-en-1-ylamino)-1-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-methylmethanediamine is sourced from PubChem (CID 89395450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).