1,2-dihexadecoxy-4,5-dinitrobenzene

C38H68N2O6 — CID 56641644

IUPAC1,2-dihexadecoxy-4,5-dinitrobenzene
SMILESCCCCCCCCCCCCCCCCOc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H68N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45-37-33-35(39(41)42)36(40(43)44)34-38(37)46-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3
InChIKeyXPWCSOARUFRIEL-UHFFFAOYSA-N
MW648.97 g/mol
LogP13.22
Rot. Bonds34

About 1,2-dihexadecoxy-4,5-dinitrobenzene

1,2-dihexadecoxy-4,5-dinitrobenzene (PubChem CID 56641644) has the molecular formula C38H68N2O6 and a molecular weight of 648.97 g/mol. Its IUPAC name is 1,2-dihexadecoxy-4,5-dinitrobenzene.

Molecular Properties

Compound Name1,2-dihexadecoxy-4,5-dinitrobenzene
PubChem CID56641644
Molecular FormulaC38H68N2O6
Molecular Weight648.97 g/mol
Exact Mass648.51
IUPAC Name1,2-dihexadecoxy-4,5-dinitrobenzene
SMILESCCCCCCCCCCCCCCCCOc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H68N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45-37-33-35(39(41)42)36(40(43)44)34-38(37)46-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3
InChIKeyXPWCSOARUFRIEL-UHFFFAOYSA-N
XLogP13.22
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.97
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-nitro-2,5-dioctoxybenzene
CID 19040188
4-hexoxy-5-methoxy-2-nitrobenzaldehyde
CID 43311603
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
(5-methoxy-2-nitro-4-pentoxyphenyl)methanamine
CID 43311550
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol
CID 19604125
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
5-amino-2-nitro-4-octoxybenzoic acid
CID 22131796
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene
CID 102112101

Frequently Asked Questions

What is the IUPAC name of 1,2-dihexadecoxy-4,5-dinitrobenzene?
The IUPAC name of 1,2-dihexadecoxy-4,5-dinitrobenzene (CID 56641644) is 1,2-dihexadecoxy-4,5-dinitrobenzene.
What is the SMILES notation for 1,2-dihexadecoxy-4,5-dinitrobenzene?
The canonical SMILES for 1,2-dihexadecoxy-4,5-dinitrobenzene is CCCCCCCCCCCCCCCCOc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1OCCCCCCCCCCCCCCCC.
What is the InChIKey of 1,2-dihexadecoxy-4,5-dinitrobenzene?
The InChIKey is XPWCSOARUFRIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45-37-33-35(39(41)42)36(40(43)44)34-38(37)46-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3.
What are the key properties of 1,2-dihexadecoxy-4,5-dinitrobenzene?
1,2-dihexadecoxy-4,5-dinitrobenzene has a molecular weight of 648.97 g/mol, XLogP of 13.22, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihexadecoxy-4,5-dinitrobenzene is sourced from PubChem (CID 56641644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).