1-(1,2-dinitrooctadecyl)naphthalene

C28H42N2O4 — CID 91143409

IUPAC1-(1,2-dinitrooctadecyl)naphthalene
SMILESCCCCCCCCCCCCCCCCC(C(c1cccc2ccccc12)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C28H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-27(29(31)32)28(30(33)34)26-22-18-20-24-19-16-17-21-25(24)26/h16-22,27-28H,2-15,23H2,1H3
InChIKeyXQNOBPMFVRZMCO-UHFFFAOYSA-N
MW470.65 g/mol
LogP8.67
Rot. Bonds19

About 1-(1,2-dinitrooctadecyl)naphthalene

1-(1,2-dinitrooctadecyl)naphthalene (PubChem CID 91143409) has the molecular formula C28H42N2O4 and a molecular weight of 470.65 g/mol. Its IUPAC name is 1-(1,2-dinitrooctadecyl)naphthalene.

Molecular Properties

Compound Name1-(1,2-dinitrooctadecyl)naphthalene
PubChem CID91143409
Molecular FormulaC28H42N2O4
Molecular Weight470.65 g/mol
Exact Mass470.31
IUPAC Name1-(1,2-dinitrooctadecyl)naphthalene
SMILESCCCCCCCCCCCCCCCCC(C(c1cccc2ccccc12)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C28H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-27(29(31)32)28(30(33)34)26-22-18-20-24-19-16-17-21-25(24)26/h16-22,27-28H,2-15,23H2,1H3
InChIKeyXQNOBPMFVRZMCO-UHFFFAOYSA-N
XLogP8.67
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-tetracosan-9-ylnaphthalene
CID 175897855
1-hexadecan-6-ylnaphthalene
CID 14029925
1-octacosan-4-ylnaphthalene
CID 54149804
1-decan-5-ylnaphthalene
CID 14029915
(1R)-1-naphthalen-1-ylhexan-1-amine
CID 171212033
5-naphthalen-1-ylheptadecan-2-one
CID 142778100
2-naphthalen-1-yldodecanoic acid
CID 23333439
1-icosan-8-yl-2-nitrobenzene
CID 175494481
1-[(3S)-non-1-en-3-yl]naphthalene
CID 102346574
3-naphthalen-1-ylheptan-1-amine
CID 142028314
N-(1-naphthalen-1-ylethyl)octan-2-amine
CID 43130017
1-(1,1-dimethoxy-1-naphthalen-1-yldecan-2-yl)naphthalene
CID 150761297

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dinitrooctadecyl)naphthalene?
The IUPAC name of 1-(1,2-dinitrooctadecyl)naphthalene (CID 91143409) is 1-(1,2-dinitrooctadecyl)naphthalene.
What is the SMILES notation for 1-(1,2-dinitrooctadecyl)naphthalene?
The canonical SMILES for 1-(1,2-dinitrooctadecyl)naphthalene is CCCCCCCCCCCCCCCCC(C(c1cccc2ccccc12)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1-(1,2-dinitrooctadecyl)naphthalene?
The InChIKey is XQNOBPMFVRZMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-27(29(31)32)28(30(33)34)26-22-18-20-24-19-16-17-21-25(24)26/h16-22,27-28H,2-15,23H2,1H3.
What are the key properties of 1-(1,2-dinitrooctadecyl)naphthalene?
1-(1,2-dinitrooctadecyl)naphthalene has a molecular weight of 470.65 g/mol, XLogP of 8.67, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dinitrooctadecyl)naphthalene is sourced from PubChem (CID 91143409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).