3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine

C44H50ClN4+ — CID 10101593

About 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine

3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine (PubChem CID 10101593) has the molecular formula C44H50ClN4+ and a molecular weight of 670.37 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine
• PubChem CID: 10101593
• Molecular Formula: C44H50ClN4+
• Molecular Weight: 670.37 g/mol
• Exact Mass: 669.37
• IUPAC Name: 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCN)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCN)c2ccc3ccccc3c21
• InChI: InChI=1S/C44H50ClN4/c1-43(2)38(48(28-10-26-46)36-22-18-30-12-5-7-16-34(30)40(36)43)24-20-32-14-9-15-33(42(32)45)21-25-39-44(3,4)41-35-17-8-6-13-31(35)19-23-37(41)49(39)29-11-27-47/h5-8,12-13,16-25H,9-11,14-15,26-29,46-47H2,1-4H3/q+1
• InChIKey: LITWRBBLODRSDN-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 58.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.37
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine?

The IUPAC name of 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine (CID 10101593) is 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine.

What is the SMILES notation for 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine?

The canonical SMILES for 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCN)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCN)c2ccc3ccccc3c21.

What is the InChIKey of 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine?

The InChIKey is LITWRBBLODRSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50ClN4/c1-43(2)38(48(28-10-26-46)36-22-18-30-12-5-7-16-34(30)40(36)43)24-20-32-14-9-15-33(42(32)45)21-25-39-44(3,4)41-35-17-8-6-13-31(35)19-23-37(41)49(39)29-11-27-47/h5-8,12-13,16-25H,9-11,14-15,26-29,46-47H2,1-4H3/q+1.

What are the key properties of 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine?

3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine has a molecular weight of 670.37 g/mol, XLogP of 9.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine is sourced from PubChem (CID 10101593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).