2-[[(E)-[1-(2-acetamidoethyl)-3-formyl-6,7-dimethylquinoxalin-2-ylidene]carbamoyl]-methylamino]ethyl-trimethylazanium

C22H33N6O3+ — CID 131968517

IUPAC2-[[(E)-[1-(2-acetamidoethyl)-3-formyl-6,7-dimethylquinoxalin-2-ylidene]carbamoyl]-methylamino]ethyl-trimethylazanium
SMILESCC(=O)NCCn1/c(=N/C(=O)N(C)CC[N+](C)(C)C)c(C=O)nc2cc(C)c(C)cc21
InChIInChI=1S/C22H32N6O3/c1-15-12-18-20(13-16(15)2)27(9-8-23-17(3)30)21(19(14-29)24-18)25-22(31)26(4)10-11-28(5,6)7/h12-14H,8-11H2,1-7H3/p+1/b25-21+
InChIKeyAOEDTFVOHHBPCE-NJNXFGOHSA-O
MW429.55 g/mol
LogP1.26
Rot. Bonds7

About 2-[[(E)-[1-(2-acetamidoethyl)-3-formyl-6,7-dimethylquinoxalin-2-ylidene]carbamoyl]-methylamino]ethyl-trimethylazanium

2-[[(E)-[1-(2-acetamidoethyl)-3-formyl-6,7-dimethylquinoxalin-2-ylidene]carbamoyl]-methylamino]ethyl-trimethylazanium (PubChem CID 131968517) has the molecular formula C22H33N6O3+ and a molecular weight of 429.55 g/mol. Its IUPAC name is 2-[[(E)-[1-(2-acetamidoethyl)-3-formyl-6,7-dimethylquinoxalin-2-ylidene]carbamoyl]-methylamino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(E)-[1-(2-acetamidoethyl)-3-formyl-6,7-dimethylquinoxalin-2-ylidene]carbamoyl]-methylamino]ethyl-trimethylazanium
PubChem CID131968517
Molecular FormulaC22H33N6O3+
Molecular Weight429.55 g/mol
Exact Mass429.26
IUPAC Name2-[[(E)-[1-(2-acetamidoethyl)-3-formyl-6,7-dimethylquinoxalin-2-ylidene]carbamoyl]-methylamino]ethyl-trimethylazanium
SMILESCC(=O)NCCn1/c(=N/C(=O)N(C)CC[N+](C)(C)C)c(C=O)nc2cc(C)c(C)cc21
InChIInChI=1S/C22H32N6O3/c1-15-12-18-20(13-16(15)2)27(9-8-23-17(3)30)21(19(14-29)24-18)25-22(31)26(4)10-11-28(5,6)7/h12-14H,8-11H2,1-7H3/p+1/b25-21+
InChIKeyAOEDTFVOHHBPCE-NJNXFGOHSA-O
XLogP1.26
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-[1-(2-acetamidoethyl)-3-formyl-6,7-dimethylquinoxalin-2-ylidene]carbamoyl]-methylamino]ethyl-trimethylazanium?
The IUPAC name of 2-[[(E)-[1-(2-acetamidoethyl)-3-formyl-6,7-dimethylquinoxalin-2-ylidene]carbamoyl]-methylamino]ethyl-trimethylazanium (CID 131968517) is 2-[[(E)-[1-(2-acetamidoethyl)-3-formyl-6,7-dimethylquinoxalin-2-ylidene]carbamoyl]-methylamino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[(E)-[1-(2-acetamidoethyl)-3-formyl-6,7-dimethylquinoxalin-2-ylidene]carbamoyl]-methylamino]ethyl-trimethylazanium?
The canonical SMILES for 2-[[(E)-[1-(2-acetamidoethyl)-3-formyl-6,7-dimethylquinoxalin-2-ylidene]carbamoyl]-methylamino]ethyl-trimethylazanium is CC(=O)NCCn1/c(=N/C(=O)N(C)CC[N+](C)(C)C)c(C=O)nc2cc(C)c(C)cc21.
What is the InChIKey of 2-[[(E)-[1-(2-acetamidoethyl)-3-formyl-6,7-dimethylquinoxalin-2-ylidene]carbamoyl]-methylamino]ethyl-trimethylazanium?
The InChIKey is AOEDTFVOHHBPCE-NJNXFGOHSA-O. The full InChI is InChI=1S/C22H32N6O3/c1-15-12-18-20(13-16(15)2)27(9-8-23-17(3)30)21(19(14-29)24-18)25-22(31)26(4)10-11-28(5,6)7/h12-14H,8-11H2,1-7H3/p+1/b25-21+.
What are the key properties of 2-[[(E)-[1-(2-acetamidoethyl)-3-formyl-6,7-dimethylquinoxalin-2-ylidene]carbamoyl]-methylamino]ethyl-trimethylazanium?
2-[[(E)-[1-(2-acetamidoethyl)-3-formyl-6,7-dimethylquinoxalin-2-ylidene]carbamoyl]-methylamino]ethyl-trimethylazanium has a molecular weight of 429.55 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-[1-(2-acetamidoethyl)-3-formyl-6,7-dimethylquinoxalin-2-ylidene]carbamoyl]-methylamino]ethyl-trimethylazanium is sourced from PubChem (CID 131968517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).