1-[(1-hexadecylcyclohexa-2,4-dien-1-yl)methyl]-3,5-dinitrobenzene

C29H44N2O4 — CID 141175624

IUPAC1-[(1-hexadecylcyclohexa-2,4-dien-1-yl)methyl]-3,5-dinitrobenzene
SMILESCCCCCCCCCCCCCCCCC1(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C=CC=CC1
InChIInChI=1S/C29H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-29(20-17-15-18-21-29)25-26-22-27(30(32)33)24-28(23-26)31(34)35/h15,17-18,20,22-24H,2-14,16,19,21,25H2,1H3
InChIKeyUYHVSUCOWXXPCE-UHFFFAOYSA-N
MW484.68 g/mol
LogP9.42
Rot. Bonds19

About 1-[(1-hexadecylcyclohexa-2,4-dien-1-yl)methyl]-3,5-dinitrobenzene

1-[(1-hexadecylcyclohexa-2,4-dien-1-yl)methyl]-3,5-dinitrobenzene (PubChem CID 141175624) has the molecular formula C29H44N2O4 and a molecular weight of 484.68 g/mol. Its IUPAC name is 1-[(1-hexadecylcyclohexa-2,4-dien-1-yl)methyl]-3,5-dinitrobenzene.

Molecular Properties

Compound Name1-[(1-hexadecylcyclohexa-2,4-dien-1-yl)methyl]-3,5-dinitrobenzene
PubChem CID141175624
Molecular FormulaC29H44N2O4
Molecular Weight484.68 g/mol
Exact Mass484.33
IUPAC Name1-[(1-hexadecylcyclohexa-2,4-dien-1-yl)methyl]-3,5-dinitrobenzene
SMILESCCCCCCCCCCCCCCCCC1(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C=CC=CC1
InChIInChI=1S/C29H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-29(20-17-15-18-21-29)25-26-22-27(30(32)33)24-28(23-26)31(34)35/h15,17-18,20,22-24H,2-14,16,19,21,25H2,1H3
InChIKeyUYHVSUCOWXXPCE-UHFFFAOYSA-N
XLogP9.42
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 59.42
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

4-[(1-butylcyclohexa-2,4-dien-1-yl)methyl]pyridine
CID 151759391
5-nitro-5-octoxycyclohexa-1,3-diene
CID 68601963
1-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydroimidazole
CID 160960493
5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane
CID 161462362
1,3-dinitro-5-[(E)-octadec-1-enyl]benzene
CID 11395996
1-tert-butyl-3-nitro-5-pentylbenzene
CID 70646224
bis(propan-1-amine);1,3,5-trinitrobenzene
CID 71444758
N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine
CID 81145807
1-ethyl-3-[(1-ethylcyclohexa-2,4-dien-1-yl)methyl]benzene
CID 150985591
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
nonyl 3-bromo-5-nitrobenzoate
CID 121005183

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hexadecylcyclohexa-2,4-dien-1-yl)methyl]-3,5-dinitrobenzene?
The IUPAC name of 1-[(1-hexadecylcyclohexa-2,4-dien-1-yl)methyl]-3,5-dinitrobenzene (CID 141175624) is 1-[(1-hexadecylcyclohexa-2,4-dien-1-yl)methyl]-3,5-dinitrobenzene.
What is the SMILES notation for 1-[(1-hexadecylcyclohexa-2,4-dien-1-yl)methyl]-3,5-dinitrobenzene?
The canonical SMILES for 1-[(1-hexadecylcyclohexa-2,4-dien-1-yl)methyl]-3,5-dinitrobenzene is CCCCCCCCCCCCCCCCC1(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C=CC=CC1.
What is the InChIKey of 1-[(1-hexadecylcyclohexa-2,4-dien-1-yl)methyl]-3,5-dinitrobenzene?
The InChIKey is UYHVSUCOWXXPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-29(20-17-15-18-21-29)25-26-22-27(30(32)33)24-28(23-26)31(34)35/h15,17-18,20,22-24H,2-14,16,19,21,25H2,1H3.
What are the key properties of 1-[(1-hexadecylcyclohexa-2,4-dien-1-yl)methyl]-3,5-dinitrobenzene?
1-[(1-hexadecylcyclohexa-2,4-dien-1-yl)methyl]-3,5-dinitrobenzene has a molecular weight of 484.68 g/mol, XLogP of 9.42, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hexadecylcyclohexa-2,4-dien-1-yl)methyl]-3,5-dinitrobenzene is sourced from PubChem (CID 141175624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).