2,5-bis[3-(dipropylamino)propylamino]cyclohexa-2,5-diene-1,4-dione

C24H44N4O2 — CID 3087258

IUPAC2,5-bis[3-(dipropylamino)propylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCCN(CCC)CCCNC1=CC(=O)C(NCCCN(CCC)CCC)=CC1=O
InChIInChI=1S/C24H44N4O2/c1-5-13-27(14-6-2)17-9-11-25-21-19-24(30)22(20-23(21)29)26-12-10-18-28(15-7-3)16-8-4/h19-20,25-26H,5-18H2,1-4H3
InChIKeyNMTSAOSNTIQCEW-UHFFFAOYSA-N
MW420.64 g/mol
LogP3.11
Rot. Bonds18

About 2,5-bis[3-(dipropylamino)propylamino]cyclohexa-2,5-diene-1,4-dione

2,5-bis[3-(dipropylamino)propylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 3087258) has the molecular formula C24H44N4O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is 2,5-bis[3-(dipropylamino)propylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[3-(dipropylamino)propylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID3087258
Molecular FormulaC24H44N4O2
Molecular Weight420.64 g/mol
Exact Mass420.35
IUPAC Name2,5-bis[3-(dipropylamino)propylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCCN(CCC)CCCNC1=CC(=O)C(NCCCN(CCC)CCC)=CC1=O
InChIInChI=1S/C24H44N4O2/c1-5-13-27(14-6-2)17-9-11-25-21-19-24(30)22(20-23(21)29)26-12-10-18-28(15-7-3)16-8-4/h19-20,25-26H,5-18H2,1-4H3
InChIKeyNMTSAOSNTIQCEW-UHFFFAOYSA-N
XLogP3.11
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.64
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[3-(dipropylamino)propylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[3-(dipropylamino)propylamino]cyclohexa-2,5-diene-1,4-dione (CID 3087258) is 2,5-bis[3-(dipropylamino)propylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[3-(dipropylamino)propylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[3-(dipropylamino)propylamino]cyclohexa-2,5-diene-1,4-dione is CCCN(CCC)CCCNC1=CC(=O)C(NCCCN(CCC)CCC)=CC1=O.
What is the InChIKey of 2,5-bis[3-(dipropylamino)propylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is NMTSAOSNTIQCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N4O2/c1-5-13-27(14-6-2)17-9-11-25-21-19-24(30)22(20-23(21)29)26-12-10-18-28(15-7-3)16-8-4/h19-20,25-26H,5-18H2,1-4H3.
What are the key properties of 2,5-bis[3-(dipropylamino)propylamino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[3-(dipropylamino)propylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 420.64 g/mol, XLogP of 3.11, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[3-(dipropylamino)propylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 3087258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).