benzonitrile;1,3-benzothiazole;1,3-benzoxazole;hexadecan-1-amine;1H-indole;isoquinoline;N-methylaniline;1-methyl-2-nitrobenzene;nitrobenzene;quinoline

C83H92N10O5S — CID 158511211

IUPACbenzonitrile;1,3-benzothiazole;1,3-benzoxazole;hexadecan-1-amine;1H-indole;isoquinoline;N-methylaniline;1-methyl-2-nitrobenzene;nitrobenzene;quinoline
SMILESCCCCCCCCCCCCCCCCN.CNc1ccccc1.Cc1ccccc1[N+](=O)[O-].N#Cc1ccccc1.O=[N+]([O-])c1ccccc1.c1ccc2[nH]ccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C16H35N.2C9H7N.C8H7N.C7H7NO2.C7H5NO.C7H5NS.C7H9N.C7H5N.C6H5NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-6-9-8;1-6-4-2-3-5-7(6)8(9)10;2*1-2-4-7-6(3-1)8-5-9-7;1-8-7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h2-17H2,1H3;2*1-7H;1-6,9H;2-5H,1H3;2*1-5H;2-6,8H,1H3;1-5H;1-5H
InChIKeyHLBQSTIBDCOQSN-UHFFFAOYSA-N
MW1341.78 g/mol
LogP22.97
Rot. Bonds17

About benzonitrile;1,3-benzothiazole;1,3-benzoxazole;hexadecan-1-amine;1H-indole;isoquinoline;N-methylaniline;1-methyl-2-nitrobenzene;nitrobenzene;quinoline

benzonitrile;1,3-benzothiazole;1,3-benzoxazole;hexadecan-1-amine;1H-indole;isoquinoline;N-methylaniline;1-methyl-2-nitrobenzene;nitrobenzene;quinoline (PubChem CID 158511211) has the molecular formula C83H92N10O5S and a molecular weight of 1341.78 g/mol. Its IUPAC name is benzonitrile;1,3-benzothiazole;1,3-benzoxazole;hexadecan-1-amine;1H-indole;isoquinoline;N-methylaniline;1-methyl-2-nitrobenzene;nitrobenzene;quinoline.

Molecular Properties

Compound Namebenzonitrile;1,3-benzothiazole;1,3-benzoxazole;hexadecan-1-amine;1H-indole;isoquinoline;N-methylaniline;1-methyl-2-nitrobenzene;nitrobenzene;quinoline
PubChem CID158511211
Molecular FormulaC83H92N10O5S
Molecular Weight1341.78 g/mol
Exact Mass1340.70
IUPAC Namebenzonitrile;1,3-benzothiazole;1,3-benzoxazole;hexadecan-1-amine;1H-indole;isoquinoline;N-methylaniline;1-methyl-2-nitrobenzene;nitrobenzene;quinoline
SMILESCCCCCCCCCCCCCCCCN.CNc1ccccc1.Cc1ccccc1[N+](=O)[O-].N#Cc1ccccc1.O=[N+]([O-])c1ccccc1.c1ccc2[nH]ccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C16H35N.2C9H7N.C8H7N.C7H7NO2.C7H5NO.C7H5NS.C7H9N.C7H5N.C6H5NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-6-9-8;1-6-4-2-3-5-7(6)8(9)10;2*1-2-4-7-6(3-1)8-5-9-7;1-8-7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h2-17H2,1H3;2*1-7H;1-6,9H;2-5H,1H3;2*1-5H;2-6,8H,1H3;1-5H;1-5H
InChIKeyHLBQSTIBDCOQSN-UHFFFAOYSA-N
XLogP22.97
TPSA228.61 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001341.78
LogP ≤ 522.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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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Frequently Asked Questions

What is the IUPAC name of benzonitrile;1,3-benzothiazole;1,3-benzoxazole;hexadecan-1-amine;1H-indole;isoquinoline;N-methylaniline;1-methyl-2-nitrobenzene;nitrobenzene;quinoline?
The IUPAC name of benzonitrile;1,3-benzothiazole;1,3-benzoxazole;hexadecan-1-amine;1H-indole;isoquinoline;N-methylaniline;1-methyl-2-nitrobenzene;nitrobenzene;quinoline (CID 158511211) is benzonitrile;1,3-benzothiazole;1,3-benzoxazole;hexadecan-1-amine;1H-indole;isoquinoline;N-methylaniline;1-methyl-2-nitrobenzene;nitrobenzene;quinoline.
What is the SMILES notation for benzonitrile;1,3-benzothiazole;1,3-benzoxazole;hexadecan-1-amine;1H-indole;isoquinoline;N-methylaniline;1-methyl-2-nitrobenzene;nitrobenzene;quinoline?
The canonical SMILES for benzonitrile;1,3-benzothiazole;1,3-benzoxazole;hexadecan-1-amine;1H-indole;isoquinoline;N-methylaniline;1-methyl-2-nitrobenzene;nitrobenzene;quinoline is CCCCCCCCCCCCCCCCN.CNc1ccccc1.Cc1ccccc1[N+](=O)[O-].N#Cc1ccccc1.O=[N+]([O-])c1ccccc1.c1ccc2[nH]ccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.
What is the InChIKey of benzonitrile;1,3-benzothiazole;1,3-benzoxazole;hexadecan-1-amine;1H-indole;isoquinoline;N-methylaniline;1-methyl-2-nitrobenzene;nitrobenzene;quinoline?
The InChIKey is HLBQSTIBDCOQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N.2C9H7N.C8H7N.C7H7NO2.C7H5NO.C7H5NS.C7H9N.C7H5N.C6H5NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-6-9-8;1-6-4-2-3-5-7(6)8(9)10;2*1-2-4-7-6(3-1)8-5-9-7;1-8-7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h2-17H2,1H3;2*1-7H;1-6,9H;2-5H,1H3;2*1-5H;2-6,8H,1H3;1-5H;1-5H.
What are the key properties of benzonitrile;1,3-benzothiazole;1,3-benzoxazole;hexadecan-1-amine;1H-indole;isoquinoline;N-methylaniline;1-methyl-2-nitrobenzene;nitrobenzene;quinoline?
benzonitrile;1,3-benzothiazole;1,3-benzoxazole;hexadecan-1-amine;1H-indole;isoquinoline;N-methylaniline;1-methyl-2-nitrobenzene;nitrobenzene;quinoline has a molecular weight of 1341.78 g/mol, XLogP of 22.97, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;1,3-benzothiazole;1,3-benzoxazole;hexadecan-1-amine;1H-indole;isoquinoline;N-methylaniline;1-methyl-2-nitrobenzene;nitrobenzene;quinoline is sourced from PubChem (CID 158511211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).