N-acetyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]acetamide

About N-acetyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]acetamide

N-acetyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]acetamide (PubChem CID 136608942) has the molecular formula C35H40N3O2+ and a molecular weight of 534.72 g/mol. Its IUPAC name is N-acetyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]acetamide.

Molecular Properties

Compound Name	N-acetyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]acetamide
PubChem CID	136608942
Molecular Formula	C35H40N3O2+
Molecular Weight	534.72 g/mol
Exact Mass	534.31
IUPAC Name	N-acetyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]acetamide
SMILES	CC(=O)N(C(C)=O)C1=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CC/C1=C\C=C1/N(C)c2ccccc2C1(C)C
InChI	InChI=1S/C35H40N3O2/c1-23(39)38(24(2)40)33-25(19-21-31-34(3,4)27-13-9-11-15-29(27)36(31)7)17-18-26(33)20-22-32-35(5,6)28-14-10-12-16-30(28)37(32)8/h9-16,19-22H,17-18H2,1-8H3/q+1
InChIKey	AVUMSYRSGUWOBN-UHFFFAOYSA-N
XLogP	6.93
TPSA	43.63 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.72
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]acetamide?

The IUPAC name of N-acetyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]acetamide (CID 136608942) is N-acetyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]acetamide.

What is the SMILES notation for N-acetyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]acetamide?

The canonical SMILES for N-acetyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]acetamide is CC(=O)N(C(C)=O)C1=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CC/C1=C\C=C1/N(C)c2ccccc2C1(C)C.

What is the InChIKey of N-acetyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]acetamide?

The InChIKey is AVUMSYRSGUWOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N3O2/c1-23(39)38(24(2)40)33-25(19-21-31-34(3,4)27-13-9-11-15-29(27)36(31)7)17-18-26(33)20-22-32-35(5,6)28-14-10-12-16-30(28)37(32)8/h9-16,19-22H,17-18H2,1-8H3/q+1.

What are the key properties of N-acetyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]acetamide?

N-acetyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]acetamide has a molecular weight of 534.72 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-acetyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]acetamide is sourced from PubChem (CID 136608942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).