(2E)-2-[(E)-3-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole bromide

C49H49BrN2 — CID 118731732

IUPAC(2E)-2-[(E)-3-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole bromide
SMILESCC1(C)C(/C=C/C=C2/N(CCCc3ccccc3)c3ccc4ccccc4c3C2(C)C)=[N+](CCCc2ccccc2)c2ccc3ccccc3c21.[Br-]
InChIInChI=1S/C49H49N2.BrH/c1-48(2)44(50(34-16-22-36-18-7-5-8-19-36)42-32-30-38-24-11-13-26-40(38)46(42)48)28-15-29-45-49(3,4)47-41-27-14-12-25-39(41)31-33-43(47)51(45)35-17-23-37-20-9-6-10-21-37;/h5-15,18-21,24-33H,16-17,22-23,34-35H2,1-4H3;1H/q+1;/p-1
InChIKeyNLSVHHVYIAAKOR-UHFFFAOYSA-M
MW745.85 g/mol
LogP8.88
Rot. Bonds10

About (2E)-2-[(E)-3-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole bromide

(2E)-2-[(E)-3-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole bromide (PubChem CID 118731732) has the molecular formula C49H49BrN2 and a molecular weight of 745.85 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole bromide.

Molecular Properties

Compound Name(2E)-2-[(E)-3-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole bromide
PubChem CID118731732
Molecular FormulaC49H49BrN2
Molecular Weight745.85 g/mol
Exact Mass744.31
IUPAC Name(2E)-2-[(E)-3-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole bromide
SMILESCC1(C)C(/C=C/C=C2/N(CCCc3ccccc3)c3ccc4ccccc4c3C2(C)C)=[N+](CCCc2ccccc2)c2ccc3ccccc3c21.[Br-]
InChIInChI=1S/C49H49N2.BrH/c1-48(2)44(50(34-16-22-36-18-7-5-8-19-36)42-32-30-38-24-11-13-26-40(38)46(42)48)28-15-29-45-49(3,4)47-41-27-14-12-25-39(41)31-33-43(47)51(45)35-17-23-37-20-9-6-10-21-37;/h5-15,18-21,24-33H,16-17,22-23,34-35H2,1-4H3;1H/q+1;/p-1
InChIKeyNLSVHHVYIAAKOR-UHFFFAOYSA-M
XLogP8.88
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.85
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole bromide?
The IUPAC name of (2E)-2-[(E)-3-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole bromide (CID 118731732) is (2E)-2-[(E)-3-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole bromide.
What is the SMILES notation for (2E)-2-[(E)-3-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole bromide?
The canonical SMILES for (2E)-2-[(E)-3-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole bromide is CC1(C)C(/C=C/C=C2/N(CCCc3ccccc3)c3ccc4ccccc4c3C2(C)C)=[N+](CCCc2ccccc2)c2ccc3ccccc3c21.[Br-].
What is the InChIKey of (2E)-2-[(E)-3-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole bromide?
The InChIKey is NLSVHHVYIAAKOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C49H49N2.BrH/c1-48(2)44(50(34-16-22-36-18-7-5-8-19-36)42-32-30-38-24-11-13-26-40(38)46(42)48)28-15-29-45-49(3,4)47-41-27-14-12-25-39(41)31-33-43(47)51(45)35-17-23-37-20-9-6-10-21-37;/h5-15,18-21,24-33H,16-17,22-23,34-35H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2E)-2-[(E)-3-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole bromide?
(2E)-2-[(E)-3-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole bromide has a molecular weight of 745.85 g/mol, XLogP of 8.88, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole bromide is sourced from PubChem (CID 118731732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).