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

C47H73N2+ — CID 6913098

IUPAC(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
SMILESCCCCCCCCCCCCN1/C(=C\C=C\C2=[N+](CCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C47H73N2/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/h25-28,31-37H,7-24,29-30,38-39H2,1-6H3/q+1
InChIKeyMKRYCGYWVOMYPS-UHFFFAOYSA-N
MW666.11 g/mol
LogP14.14
Rot. Bonds24

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

(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole (PubChem CID 6913098) has the molecular formula C47H73N2+ and a molecular weight of 666.11 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.

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
PubChem CID6913098
Molecular FormulaC47H73N2+
Molecular Weight666.11 g/mol
Exact Mass665.58
IUPAC Name(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
SMILESCCCCCCCCCCCCN1/C(=C\C=C\C2=[N+](CCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C47H73N2/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/h25-28,31-37H,7-24,29-30,38-39H2,1-6H3/q+1
InChIKeyMKRYCGYWVOMYPS-UHFFFAOYSA-N
XLogP14.14
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.11
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040
2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate
CID 10463512
(2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 6060441
(2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide
CID 131637555
bis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate
CID 159893442
2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole
CID 123469576
1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate
CID 158174998
3-[2-[(E,3E)-3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol
CID 142174987
1-hexyl-2-[7-(1-hexyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;methyl sulfate
CID 88680443
1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium
CID 153488960
6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 112758622
6-[2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 175153013

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?
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 (CID 6913098) is (2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole.
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?
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 is CCCCCCCCCCCCN1/C(=C\C=C\C2=[N+](CCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
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?
The InChIKey is MKRYCGYWVOMYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H73N2/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/h25-28,31-37H,7-24,29-30,38-39H2,1-6H3/q+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?
(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole has a molecular weight of 666.11 g/mol, XLogP of 14.14, 24 rotatable bonds, 0 hydrogen bond donors, and 1 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 is sourced from PubChem (CID 6913098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).