ethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene

C37H56I2N2O2 — CID 160675425

IUPACethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene
SMILESC.CC.CC.CCc1ccc([N+](=O)[O-])cc1.CI.CI.Cc1ccc(C)cc1.Cc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C14H15N.C8H9NO2.C8H10.2C2H6.2CH3I.CH4/c1-11-2-4-12(5-3-11)10-13-6-8-14(15)9-7-13;1-2-7-3-5-8(6-4-7)9(10)11;1-7-3-5-8(2)6-4-7;4*1-2;/h2-9H,10,15H2,1H3;3-6H,2H2,1H3;3-6H,1-2H3;2*1-2H3;2*1H3;1H4
InChIKeyRNLRMQNSIVSPEA-UHFFFAOYSA-N
MW814.67 g/mol
LogP12.42
Rot. Bonds4

About ethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene

ethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene (PubChem CID 160675425) has the molecular formula C37H56I2N2O2 and a molecular weight of 814.67 g/mol. Its IUPAC name is ethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene.

Molecular Properties

Compound Nameethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene
PubChem CID160675425
Molecular FormulaC37H56I2N2O2
Molecular Weight814.67 g/mol
Exact Mass814.24
IUPAC Nameethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene
SMILESC.CC.CC.CCc1ccc([N+](=O)[O-])cc1.CI.CI.Cc1ccc(C)cc1.Cc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C14H15N.C8H9NO2.C8H10.2C2H6.2CH3I.CH4/c1-11-2-4-12(5-3-11)10-13-6-8-14(15)9-7-13;1-2-7-3-5-8(6-4-7)9(10)11;1-7-3-5-8(2)6-4-7;4*1-2;/h2-9H,10,15H2,1H3;3-6H,2H2,1H3;3-6H,1-2H3;2*1-2H3;2*1H3;1H4
InChIKeyRNLRMQNSIVSPEA-UHFFFAOYSA-N
XLogP12.42
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.67
LogP ≤ 512.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene?
The IUPAC name of ethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene (CID 160675425) is ethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene.
What is the SMILES notation for ethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene?
The canonical SMILES for ethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene is C.CC.CC.CCc1ccc([N+](=O)[O-])cc1.CI.CI.Cc1ccc(C)cc1.Cc1ccc(Cc2ccc(N)cc2)cc1.
What is the InChIKey of ethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene?
The InChIKey is RNLRMQNSIVSPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N.C8H9NO2.C8H10.2C2H6.2CH3I.CH4/c1-11-2-4-12(5-3-11)10-13-6-8-14(15)9-7-13;1-2-7-3-5-8(6-4-7)9(10)11;1-7-3-5-8(2)6-4-7;4*1-2;/h2-9H,10,15H2,1H3;3-6H,2H2,1H3;3-6H,1-2H3;2*1-2H3;2*1H3;1H4.
What are the key properties of ethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene?
ethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene has a molecular weight of 814.67 g/mol, XLogP of 12.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene is sourced from PubChem (CID 160675425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).