tert-butyl N-[(5E)-2-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-methylcarbamate

C53H64Br2N3O2+ — CID 135997994

IUPACtert-butyl N-[(5E)-2-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-methylcarbamate
SMILESCCCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCCC)c4ccc5cc(Br)ccc5c4C3(C)C)=C2N(C)C(=O)OC(C)(C)C)C(C)(C)c2c1ccc1cc(Br)ccc21
InChIInChI=1S/C53H64Br2N3O2/c1-11-13-15-31-57-43-27-19-37-33-39(54)23-25-41(37)47(43)52(6,7)45(57)29-21-35-17-18-36(49(35)56(10)50(59)60-51(3,4)5)22-30-46-53(8,9)48-42-26-24-40(55)34-38(42)20-28-44(48)58(46)32-16-14-12-2/h19-30,33-34H,11-18,31-32H2,1-10H3/q+1
InChIKeyVCDZHMIFNRNFDD-UHFFFAOYSA-N
MW934.92 g/mol
LogP15.35
Rot. Bonds12

About tert-butyl N-[(5E)-2-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-methylcarbamate

tert-butyl N-[(5E)-2-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-methylcarbamate (PubChem CID 135997994) has the molecular formula C53H64Br2N3O2+ and a molecular weight of 934.92 g/mol. Its IUPAC name is tert-butyl N-[(5E)-2-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(5E)-2-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-methylcarbamate
PubChem CID135997994
Molecular FormulaC53H64Br2N3O2+
Molecular Weight934.92 g/mol
Exact Mass932.34
IUPAC Nametert-butyl N-[(5E)-2-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-methylcarbamate
SMILESCCCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCCC)c4ccc5cc(Br)ccc5c4C3(C)C)=C2N(C)C(=O)OC(C)(C)C)C(C)(C)c2c1ccc1cc(Br)ccc21
InChIInChI=1S/C53H64Br2N3O2/c1-11-13-15-31-57-43-27-19-37-33-39(54)23-25-41(37)47(43)52(6,7)45(57)29-21-35-17-18-36(49(35)56(10)50(59)60-51(3,4)5)22-30-46-53(8,9)48-42-26-24-40(55)34-38(42)20-28-44(48)58(46)32-16-14-12-2/h19-30,33-34H,11-18,31-32H2,1-10H3/q+1
InChIKeyVCDZHMIFNRNFDD-UHFFFAOYSA-N
XLogP15.35
TPSA35.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.92
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5E)-2-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(5E)-2-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-methylcarbamate (CID 135997994) is tert-butyl N-[(5E)-2-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(5E)-2-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(5E)-2-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-methylcarbamate is CCCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCCC)c4ccc5cc(Br)ccc5c4C3(C)C)=C2N(C)C(=O)OC(C)(C)C)C(C)(C)c2c1ccc1cc(Br)ccc21.
What is the InChIKey of tert-butyl N-[(5E)-2-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-methylcarbamate?
The InChIKey is VCDZHMIFNRNFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H64Br2N3O2/c1-11-13-15-31-57-43-27-19-37-33-39(54)23-25-41(37)47(43)52(6,7)45(57)29-21-35-17-18-36(49(35)56(10)50(59)60-51(3,4)5)22-30-46-53(8,9)48-42-26-24-40(55)34-38(42)20-28-44(48)58(46)32-16-14-12-2/h19-30,33-34H,11-18,31-32H2,1-10H3/q+1.
What are the key properties of tert-butyl N-[(5E)-2-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-methylcarbamate?
tert-butyl N-[(5E)-2-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-methylcarbamate has a molecular weight of 934.92 g/mol, XLogP of 15.35, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5E)-2-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-methylcarbamate is sourced from PubChem (CID 135997994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).