1,9-dinitroheptadecylbenzene

C23H38N2O4 — CID 91298274

IUPAC1,9-dinitroheptadecylbenzene
SMILESCCCCCCCCC(CCCCCCCC(c1ccccc1)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C23H38N2O4/c1-2-3-4-5-7-13-18-22(24(26)27)19-14-8-6-9-15-20-23(25(28)29)21-16-11-10-12-17-21/h10-12,16-17,22-23H,2-9,13-15,18-20H2,1H3
InChIKeyMKPQCYXKHIZXQP-UHFFFAOYSA-N
MW406.57 g/mol
LogP7.13
Rot. Bonds18

About 1,9-dinitroheptadecylbenzene

1,9-dinitroheptadecylbenzene (PubChem CID 91298274) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1,9-dinitroheptadecylbenzene.

Molecular Properties

Compound Name1,9-dinitroheptadecylbenzene
PubChem CID91298274
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Name1,9-dinitroheptadecylbenzene
SMILESCCCCCCCCC(CCCCCCCC(c1ccccc1)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C23H38N2O4/c1-2-3-4-5-7-13-18-22(24(26)27)19-14-8-6-9-15-20-23(25(28)29)21-16-11-10-12-17-21/h10-12,16-17,22-23H,2-9,13-15,18-20H2,1H3
InChIKeyMKPQCYXKHIZXQP-UHFFFAOYSA-N
XLogP7.13
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 57.13
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

7-nitrohexadecane
CID 87201115
6-nitrododecane
CID 11095997
9-nitrooctadecane
CID 87201118
2-nitrooctylsulfanylbenzene
CID 54262979
N-ethyl-N-(4-nitro-4-phenylbutyl)heptan-1-amine;oxalic acid
CID 173395187
5-nitrononadecane
CID 167528506
(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal
CID 138973271
2-(3-nitrododecoxy)pyridine
CID 174619409
chlorobenzene;cumene;2-methylheptane;nitromethane
CID 67913166
9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane
CID 87201342
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613

Frequently Asked Questions

What is the IUPAC name of 1,9-dinitroheptadecylbenzene?
The IUPAC name of 1,9-dinitroheptadecylbenzene (CID 91298274) is 1,9-dinitroheptadecylbenzene.
What is the SMILES notation for 1,9-dinitroheptadecylbenzene?
The canonical SMILES for 1,9-dinitroheptadecylbenzene is CCCCCCCCC(CCCCCCCC(c1ccccc1)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1,9-dinitroheptadecylbenzene?
The InChIKey is MKPQCYXKHIZXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4/c1-2-3-4-5-7-13-18-22(24(26)27)19-14-8-6-9-15-20-23(25(28)29)21-16-11-10-12-17-21/h10-12,16-17,22-23H,2-9,13-15,18-20H2,1H3.
What are the key properties of 1,9-dinitroheptadecylbenzene?
1,9-dinitroheptadecylbenzene has a molecular weight of 406.57 g/mol, XLogP of 7.13, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dinitroheptadecylbenzene is sourced from PubChem (CID 91298274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).