2,6-dinitro-4-(3-octyltridec-1-ynyl)aniline;3-nitro-5-(3-octyltridec-1-ynyl)benzene-1,2-diamine

C54H88N6O6 — CID 161356962

IUPAC2,6-dinitro-4-(3-octyltridec-1-ynyl)aniline;3-nitro-5-(3-octyltridec-1-ynyl)benzene-1,2-diamine
SMILESCCCCCCCCCCC(C#Cc1cc(N)c(N)c([N+](=O)[O-])c1)CCCCCCCC.CCCCCCCCCCC(C#Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1)CCCCCCCC
InChIInChI=1S/C27H43N3O4.C27H45N3O2/c1-3-5-7-9-11-12-14-16-18-23(17-15-13-10-8-6-4-2)19-20-24-21-25(29(31)32)27(28)26(22-24)30(33)34;1-3-5-7-9-11-12-14-16-18-23(17-15-13-10-8-6-4-2)19-20-24-21-25(28)27(29)26(22-24)30(31)32/h21-23H,3-18,28H2,1-2H3;21-23H,3-18,28-29H2,1-2H3
InChIKeyVORDMZMYCNFDRX-UHFFFAOYSA-N
MW917.33 g/mol
LogP16.34
Rot. Bonds35

About 2,6-dinitro-4-(3-octyltridec-1-ynyl)aniline;3-nitro-5-(3-octyltridec-1-ynyl)benzene-1,2-diamine

2,6-dinitro-4-(3-octyltridec-1-ynyl)aniline;3-nitro-5-(3-octyltridec-1-ynyl)benzene-1,2-diamine (PubChem CID 161356962) has the molecular formula C54H88N6O6 and a molecular weight of 917.33 g/mol. Its IUPAC name is 2,6-dinitro-4-(3-octyltridec-1-ynyl)aniline;3-nitro-5-(3-octyltridec-1-ynyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2,6-dinitro-4-(3-octyltridec-1-ynyl)aniline;3-nitro-5-(3-octyltridec-1-ynyl)benzene-1,2-diamine
PubChem CID161356962
Molecular FormulaC54H88N6O6
Molecular Weight917.33 g/mol
Exact Mass916.68
IUPAC Name2,6-dinitro-4-(3-octyltridec-1-ynyl)aniline;3-nitro-5-(3-octyltridec-1-ynyl)benzene-1,2-diamine
SMILESCCCCCCCCCCC(C#Cc1cc(N)c(N)c([N+](=O)[O-])c1)CCCCCCCC.CCCCCCCCCCC(C#Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1)CCCCCCCC
InChIInChI=1S/C27H43N3O4.C27H45N3O2/c1-3-5-7-9-11-12-14-16-18-23(17-15-13-10-8-6-4-2)19-20-24-21-25(29(31)32)27(28)26(22-24)30(33)34;1-3-5-7-9-11-12-14-16-18-23(17-15-13-10-8-6-4-2)19-20-24-21-25(28)27(29)26(22-24)30(31)32/h21-23H,3-18,28H2,1-2H3;21-23H,3-18,28-29H2,1-2H3
InChIKeyVORDMZMYCNFDRX-UHFFFAOYSA-N
XLogP16.34
TPSA207.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.33
LogP ≤ 516.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dinitro-4-(3-octyltridec-1-ynyl)aniline;3-nitro-5-(3-octyltridec-1-ynyl)benzene-1,2-diamine?
The IUPAC name of 2,6-dinitro-4-(3-octyltridec-1-ynyl)aniline;3-nitro-5-(3-octyltridec-1-ynyl)benzene-1,2-diamine (CID 161356962) is 2,6-dinitro-4-(3-octyltridec-1-ynyl)aniline;3-nitro-5-(3-octyltridec-1-ynyl)benzene-1,2-diamine.
What is the SMILES notation for 2,6-dinitro-4-(3-octyltridec-1-ynyl)aniline;3-nitro-5-(3-octyltridec-1-ynyl)benzene-1,2-diamine?
The canonical SMILES for 2,6-dinitro-4-(3-octyltridec-1-ynyl)aniline;3-nitro-5-(3-octyltridec-1-ynyl)benzene-1,2-diamine is CCCCCCCCCCC(C#Cc1cc(N)c(N)c([N+](=O)[O-])c1)CCCCCCCC.CCCCCCCCCCC(C#Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1)CCCCCCCC.
What is the InChIKey of 2,6-dinitro-4-(3-octyltridec-1-ynyl)aniline;3-nitro-5-(3-octyltridec-1-ynyl)benzene-1,2-diamine?
The InChIKey is VORDMZMYCNFDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O4.C27H45N3O2/c1-3-5-7-9-11-12-14-16-18-23(17-15-13-10-8-6-4-2)19-20-24-21-25(29(31)32)27(28)26(22-24)30(33)34;1-3-5-7-9-11-12-14-16-18-23(17-15-13-10-8-6-4-2)19-20-24-21-25(28)27(29)26(22-24)30(31)32/h21-23H,3-18,28H2,1-2H3;21-23H,3-18,28-29H2,1-2H3.
What are the key properties of 2,6-dinitro-4-(3-octyltridec-1-ynyl)aniline;3-nitro-5-(3-octyltridec-1-ynyl)benzene-1,2-diamine?
2,6-dinitro-4-(3-octyltridec-1-ynyl)aniline;3-nitro-5-(3-octyltridec-1-ynyl)benzene-1,2-diamine has a molecular weight of 917.33 g/mol, XLogP of 16.34, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dinitro-4-(3-octyltridec-1-ynyl)aniline;3-nitro-5-(3-octyltridec-1-ynyl)benzene-1,2-diamine is sourced from PubChem (CID 161356962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).