N-(2-aminoethyl)-4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-en-2-yl]benzamide

C34H39N4O+ — CID 76712470

IUPACN-(2-aminoethyl)-4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-en-2-yl]benzamide
SMILESCN1C(=CC(=CC2=[N+](C)c3ccccc3C2(C)C)c2ccc(C(=O)NCCN)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C34H38N4O/c1-33(2)26-11-7-9-13-28(26)37(5)30(33)21-25(23-15-17-24(18-16-23)32(39)36-20-19-35)22-31-34(3,4)27-12-8-10-14-29(27)38(31)6/h7-18,21-22H,19-20,35H2,1-6H3/p+1
InChIKeyZJEOTUJUHHFKLX-UHFFFAOYSA-O
MW519.71 g/mol
LogP5.78
Rot. Bonds6

About N-(2-aminoethyl)-4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-en-2-yl]benzamide

N-(2-aminoethyl)-4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-en-2-yl]benzamide (PubChem CID 76712470) has the molecular formula C34H39N4O+ and a molecular weight of 519.71 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-en-2-yl]benzamide
PubChem CID76712470
Molecular FormulaC34H39N4O+
Molecular Weight519.71 g/mol
Exact Mass519.31
IUPAC NameN-(2-aminoethyl)-4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-en-2-yl]benzamide
SMILESCN1C(=CC(=CC2=[N+](C)c3ccccc3C2(C)C)c2ccc(C(=O)NCCN)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C34H38N4O/c1-33(2)26-11-7-9-13-28(26)37(5)30(33)21-25(23-15-17-24(18-16-23)32(39)36-20-19-35)22-31-34(3,4)27-12-8-10-14-29(27)38(31)6/h7-18,21-22H,19-20,35H2,1-6H3/p+1
InChIKeyZJEOTUJUHHFKLX-UHFFFAOYSA-O
XLogP5.78
TPSA61.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

oxocobalt;pyrrol-1-ide-2,5-dione;1,3,3-trimethyl-2-[2-phenyl-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 173471335
(2Z)-1,3,3-trimethyl-2-[(2E,4Z)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole perchlorate
CID 123134820
(2E)-1-(4-ethylphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2339263
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate
CID 73437227
N-(6-aminohexyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide
CID 178184395
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 101054428
1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
CID 73182634
1-(6-hydrazinyl-6-oxohexyl)-2-[2-(4-methoxycarbonylphenyl)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 76712469
methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate
CID 3399589
4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol
CID 57351960

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-en-2-yl]benzamide?
The IUPAC name of N-(2-aminoethyl)-4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-en-2-yl]benzamide (CID 76712470) is N-(2-aminoethyl)-4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-(2-aminoethyl)-4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-en-2-yl]benzamide is CN1C(=CC(=CC2=[N+](C)c3ccccc3C2(C)C)c2ccc(C(=O)NCCN)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of N-(2-aminoethyl)-4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-en-2-yl]benzamide?
The InChIKey is ZJEOTUJUHHFKLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H38N4O/c1-33(2)26-11-7-9-13-28(26)37(5)30(33)21-25(23-15-17-24(18-16-23)32(39)36-20-19-35)22-31-34(3,4)27-12-8-10-14-29(27)38(31)6/h7-18,21-22H,19-20,35H2,1-6H3/p+1.
What are the key properties of N-(2-aminoethyl)-4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-en-2-yl]benzamide?
N-(2-aminoethyl)-4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-en-2-yl]benzamide has a molecular weight of 519.71 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 76712470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).