tert-butyl N-[2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamate iodide

C49H62IN3O3 — CID 51035240

About tert-butyl N-[2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamate iodide

tert-butyl N-[2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamate iodide (PubChem CID 51035240) has the molecular formula C49H62IN3O3 and a molecular weight of 867.96 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamate iodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamate iodide
• PubChem CID: 51035240
• Molecular Formula: C49H62IN3O3
• Molecular Weight: 867.96 g/mol
• Exact Mass: 867.38
• IUPAC Name: tert-butyl N-[2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamate iodide
• SMILES: CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2Oc2ccc(CCNC(=O)OC(C)(C)C)cc2)C(C)(C)c2ccccc21.[I-]
• InChI: InChI=1S/C49H61N3O3.HI/c1-10-33-51-41-21-14-12-19-39(41)48(6,7)43(51)29-25-36-17-16-18-37(26-30-44-49(8,9)40-20-13-15-22-42(40)52(44)34-11-2)45(36)54-38-27-23-35(24-28-38)31-32-50-46(53)55-47(3,4)5;/h12-15,19-30H,10-11,16-18,31-34H2,1-9H3;1H
• InChIKey: OYTQMCVXPRICEA-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 53.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.96
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamate iodide?

The IUPAC name of tert-butyl N-[2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamate iodide (CID 51035240) is tert-butyl N-[2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamate iodide.

What is the SMILES notation for tert-butyl N-[2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamate iodide?

The canonical SMILES for tert-butyl N-[2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamate iodide is CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2Oc2ccc(CCNC(=O)OC(C)(C)C)cc2)C(C)(C)c2ccccc21.[I-].

What is the InChIKey of tert-butyl N-[2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamate iodide?

The InChIKey is OYTQMCVXPRICEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61N3O3.HI/c1-10-33-51-41-21-14-12-19-39(41)48(6,7)43(51)29-25-36-17-16-18-37(26-30-44-49(8,9)40-20-13-15-22-42(40)52(44)34-11-2)45(36)54-38-27-23-35(24-28-38)31-32-50-46(53)55-47(3,4)5;/h12-15,19-30H,10-11,16-18,31-34H2,1-9H3;1H.

What are the key properties of tert-butyl N-[2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamate iodide?

tert-butyl N-[2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamate iodide has a molecular weight of 867.96 g/mol, XLogP of 8.64, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamate iodide is sourced from PubChem (CID 51035240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).