(E)-N-[(E)-[5-chloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indene-3,4'-piperidine]-1-ylidene]amino]but-2-en-1-amine;1-chloroethenamine;ethane

C30H39Cl3N4 — CID 143063656

About (E)-N-[(E)-[5-chloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indene-3,4'-piperidine]-1-ylidene]amino]but-2-en-1-amine;1-chloroethenamine;ethane

(E)-N-[(E)-[5-chloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indene-3,4'-piperidine]-1-ylidene]amino]but-2-en-1-amine;1-chloroethenamine;ethane (PubChem CID 143063656) has the molecular formula C30H39Cl3N4 and a molecular weight of 562.03 g/mol. Its IUPAC name is (E)-N-[(E)-[5-chloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indene-3,4'-piperidine]-1-ylidene]amino]but-2-en-1-amine;1-chloroethenamine;ethane.

Molecular Properties

• Compound Name: (E)-N-[(E)-[5-chloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indene-3,4'-piperidine]-1-ylidene]amino]but-2-en-1-amine;1-chloroethenamine;ethane
• PubChem CID: 143063656
• Molecular Formula: C30H39Cl3N4
• Molecular Weight: 562.03 g/mol
• Exact Mass: 560.22
• IUPAC Name: (E)-N-[(E)-[5-chloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indene-3,4'-piperidine]-1-ylidene]amino]but-2-en-1-amine;1-chloroethenamine;ethane
• SMILES: C/C=C/CN/N=C1\CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21.C=C(N)Cl.CC
• InChI: InChI=1S/C26H29Cl2N3.C2H4ClN.C2H6/c1-2-3-14-29-30-25-19-26(24-18-22(28)10-11-23(24)25)12-16-31(17-13-26)15-4-5-20-6-8-21(27)9-7-20;1-2(3)4;1-2/h2-11,18,29H,12-17,19H2,1H3;1,4H2;1-2H3/b3-2+,5-4+,30-25+
• InChIKey: HROHFQULNABXDT-PWZPUFRQSA-N
• XLogP: 8.00
• TPSA: 53.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.03
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-[5-chloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indene-3,4'-piperidine]-1-ylidene]amino]but-2-en-1-amine;1-chloroethenamine;ethane?

The IUPAC name of (E)-N-[(E)-[5-chloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indene-3,4'-piperidine]-1-ylidene]amino]but-2-en-1-amine;1-chloroethenamine;ethane (CID 143063656) is (E)-N-[(E)-[5-chloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indene-3,4'-piperidine]-1-ylidene]amino]but-2-en-1-amine;1-chloroethenamine;ethane.

What is the SMILES notation for (E)-N-[(E)-[5-chloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indene-3,4'-piperidine]-1-ylidene]amino]but-2-en-1-amine;1-chloroethenamine;ethane?

The canonical SMILES for (E)-N-[(E)-[5-chloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indene-3,4'-piperidine]-1-ylidene]amino]but-2-en-1-amine;1-chloroethenamine;ethane is C/C=C/CN/N=C1\CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21.C=C(N)Cl.CC.

What is the InChIKey of (E)-N-[(E)-[5-chloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indene-3,4'-piperidine]-1-ylidene]amino]but-2-en-1-amine;1-chloroethenamine;ethane?

The InChIKey is HROHFQULNABXDT-PWZPUFRQSA-N. The full InChI is InChI=1S/C26H29Cl2N3.C2H4ClN.C2H6/c1-2-3-14-29-30-25-19-26(24-18-22(28)10-11-23(24)25)12-16-31(17-13-26)15-4-5-20-6-8-21(27)9-7-20;1-2(3)4;1-2/h2-11,18,29H,12-17,19H2,1H3;1,4H2;1-2H3/b3-2+,5-4+,30-25+;;.

What are the key properties of (E)-N-[(E)-[5-chloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indene-3,4'-piperidine]-1-ylidene]amino]but-2-en-1-amine;1-chloroethenamine;ethane?

(E)-N-[(E)-[5-chloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indene-3,4'-piperidine]-1-ylidene]amino]but-2-en-1-amine;1-chloroethenamine;ethane has a molecular weight of 562.03 g/mol, XLogP of 8.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(E)-[5-chloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indene-3,4'-piperidine]-1-ylidene]amino]but-2-en-1-amine;1-chloroethenamine;ethane is sourced from PubChem (CID 143063656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).