1-(3,6-diimino-2-octadecanoylcyclohexa-1,4-dien-1-yl)octadecan-1-one

C42H74N2O2 — CID 23128667

IUPAC1-(3,6-diimino-2-octadecanoylcyclohexa-1,4-dien-1-yl)octadecan-1-one
SMILES[H]/N=C1\C=C/C(=N\[H])C(C(=O)CCCCCCCCCCCCCCCCC)=C1C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)41-37(43)35-36-38(44)42(41)40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,43-44H,3-34H2,1-2H3/b43-37+,44-38+
InChIKeyNONPJGQZSURWFZ-IURZCWNESA-N
MW639.07 g/mol
LogP13.55
Rot. Bonds34

About 1-(3,6-diimino-2-octadecanoylcyclohexa-1,4-dien-1-yl)octadecan-1-one

1-(3,6-diimino-2-octadecanoylcyclohexa-1,4-dien-1-yl)octadecan-1-one (PubChem CID 23128667) has the molecular formula C42H74N2O2 and a molecular weight of 639.07 g/mol. Its IUPAC name is 1-(3,6-diimino-2-octadecanoylcyclohexa-1,4-dien-1-yl)octadecan-1-one.

Molecular Properties

Compound Name1-(3,6-diimino-2-octadecanoylcyclohexa-1,4-dien-1-yl)octadecan-1-one
PubChem CID23128667
Molecular FormulaC42H74N2O2
Molecular Weight639.07 g/mol
Exact Mass638.58
IUPAC Name1-(3,6-diimino-2-octadecanoylcyclohexa-1,4-dien-1-yl)octadecan-1-one
SMILES[H]/N=C1\C=C/C(=N\[H])C(C(=O)CCCCCCCCCCCCCCCCC)=C1C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)41-37(43)35-36-38(44)42(41)40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,43-44H,3-34H2,1-2H3/b43-37+,44-38+
InChIKeyNONPJGQZSURWFZ-IURZCWNESA-N
XLogP13.55
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.07
LogP ≤ 513.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-diimino-2-octadecanoylcyclohexa-1,4-dien-1-yl)octadecan-1-one?
The IUPAC name of 1-(3,6-diimino-2-octadecanoylcyclohexa-1,4-dien-1-yl)octadecan-1-one (CID 23128667) is 1-(3,6-diimino-2-octadecanoylcyclohexa-1,4-dien-1-yl)octadecan-1-one.
What is the SMILES notation for 1-(3,6-diimino-2-octadecanoylcyclohexa-1,4-dien-1-yl)octadecan-1-one?
The canonical SMILES for 1-(3,6-diimino-2-octadecanoylcyclohexa-1,4-dien-1-yl)octadecan-1-one is [H]/N=C1\C=C/C(=N\[H])C(C(=O)CCCCCCCCCCCCCCCCC)=C1C(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-(3,6-diimino-2-octadecanoylcyclohexa-1,4-dien-1-yl)octadecan-1-one?
The InChIKey is NONPJGQZSURWFZ-IURZCWNESA-N. The full InChI is InChI=1S/C42H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)41-37(43)35-36-38(44)42(41)40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,43-44H,3-34H2,1-2H3/b43-37+,44-38+.
What are the key properties of 1-(3,6-diimino-2-octadecanoylcyclohexa-1,4-dien-1-yl)octadecan-1-one?
1-(3,6-diimino-2-octadecanoylcyclohexa-1,4-dien-1-yl)octadecan-1-one has a molecular weight of 639.07 g/mol, XLogP of 13.55, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-diimino-2-octadecanoylcyclohexa-1,4-dien-1-yl)octadecan-1-one is sourced from PubChem (CID 23128667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).