6-chloro-2-N,3-N-diethyl-7-hex-1-ynylquinoxaline-2,3-diamine

C18H23ClN4 — CID 66981031

IUPAC6-chloro-2-N,3-N-diethyl-7-hex-1-ynylquinoxaline-2,3-diamine
SMILESCCCCC#Cc1cc2nc(NCC)c(NCC)nc2cc1Cl
InChIInChI=1S/C18H23ClN4/c1-4-7-8-9-10-13-11-15-16(12-14(13)19)23-18(21-6-3)17(22-15)20-5-2/h11-12H,4-8H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyDDGJCGDECRNQPI-UHFFFAOYSA-N
MW330.86 g/mol
LogP4.69
Rot. Bonds6

About 6-chloro-2-N,3-N-diethyl-7-hex-1-ynylquinoxaline-2,3-diamine

6-chloro-2-N,3-N-diethyl-7-hex-1-ynylquinoxaline-2,3-diamine (PubChem CID 66981031) has the molecular formula C18H23ClN4 and a molecular weight of 330.86 g/mol. Its IUPAC name is 6-chloro-2-N,3-N-diethyl-7-hex-1-ynylquinoxaline-2,3-diamine.

Molecular Properties

Compound Name6-chloro-2-N,3-N-diethyl-7-hex-1-ynylquinoxaline-2,3-diamine
PubChem CID66981031
Molecular FormulaC18H23ClN4
Molecular Weight330.86 g/mol
Exact Mass330.16
IUPAC Name6-chloro-2-N,3-N-diethyl-7-hex-1-ynylquinoxaline-2,3-diamine
SMILESCCCCC#Cc1cc2nc(NCC)c(NCC)nc2cc1Cl
InChIInChI=1S/C18H23ClN4/c1-4-7-8-9-10-13-11-15-16(12-14(13)19)23-18(21-6-3)17(22-15)20-5-2/h11-12H,4-8H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyDDGJCGDECRNQPI-UHFFFAOYSA-N
XLogP4.69
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N,3-N-diethyl-7-hex-1-ynylquinoxaline-2,3-diamine?
The IUPAC name of 6-chloro-2-N,3-N-diethyl-7-hex-1-ynylquinoxaline-2,3-diamine (CID 66981031) is 6-chloro-2-N,3-N-diethyl-7-hex-1-ynylquinoxaline-2,3-diamine.
What is the SMILES notation for 6-chloro-2-N,3-N-diethyl-7-hex-1-ynylquinoxaline-2,3-diamine?
The canonical SMILES for 6-chloro-2-N,3-N-diethyl-7-hex-1-ynylquinoxaline-2,3-diamine is CCCCC#Cc1cc2nc(NCC)c(NCC)nc2cc1Cl.
What is the InChIKey of 6-chloro-2-N,3-N-diethyl-7-hex-1-ynylquinoxaline-2,3-diamine?
The InChIKey is DDGJCGDECRNQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4/c1-4-7-8-9-10-13-11-15-16(12-14(13)19)23-18(21-6-3)17(22-15)20-5-2/h11-12H,4-8H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of 6-chloro-2-N,3-N-diethyl-7-hex-1-ynylquinoxaline-2,3-diamine?
6-chloro-2-N,3-N-diethyl-7-hex-1-ynylquinoxaline-2,3-diamine has a molecular weight of 330.86 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N,3-N-diethyl-7-hex-1-ynylquinoxaline-2,3-diamine is sourced from PubChem (CID 66981031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).