(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate

C47H73ClN2O4 — CID 6438993

IUPAC(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate
SMILESCCCCCCCCCCCCN1/C(=C\C=C\C2=[N+](CCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C47H73N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-29-38-48-42-34-27-25-32-40(42)46(3,4)44(48)36-31-37-45-47(5,6)41-33-26-28-35-43(41)49(45)39-30-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h25-28,31-37H,7-24,29-30,38-39H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyMPVFAUXPXHGRPQ-UHFFFAOYSA-M
MW765.56 g/mol
LogP9.39
Rot. Bonds24

About (2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate

(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate (PubChem CID 6438993) has the molecular formula C47H73ClN2O4 and a molecular weight of 765.56 g/mol. Its IUPAC name is (2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate.

Molecular Properties

Compound Name(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate
PubChem CID6438993
Molecular FormulaC47H73ClN2O4
Molecular Weight765.56 g/mol
Exact Mass764.53
IUPAC Name(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate
SMILESCCCCCCCCCCCCN1/C(=C\C=C\C2=[N+](CCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C47H73N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-29-38-48-42-34-27-25-32-40(42)46(3,4)44(48)36-31-37-45-47(5,6)41-33-26-28-35-43(41)49(45)39-30-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h25-28,31-37H,7-24,29-30,38-39H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyMPVFAUXPXHGRPQ-UHFFFAOYSA-M
XLogP9.39
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.56
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate?
The IUPAC name of (2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate (CID 6438993) is (2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate.
What is the SMILES notation for (2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate?
The canonical SMILES for (2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate is CCCCCCCCCCCCN1/C(=C\C=C\C2=[N+](CCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate?
The InChIKey is MPVFAUXPXHGRPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H73N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-29-38-48-42-34-27-25-32-40(42)46(3,4)44(48)36-31-37-45-47(5,6)41-33-26-28-35-43(41)49(45)39-30-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h25-28,31-37H,7-24,29-30,38-39H2,1-6H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of (2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate?
(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate has a molecular weight of 765.56 g/mol, XLogP of 9.39, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate is sourced from PubChem (CID 6438993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).