4-(3-decylpentadec-1-ynyl)-2,6-dinitroaniline;11-ethynyltricosane;4-iodo-2,6-dinitroaniline

C62H103IN6O8 — CID 161100655

IUPAC4-(3-decylpentadec-1-ynyl)-2,6-dinitroaniline;11-ethynyltricosane;4-iodo-2,6-dinitroaniline
SMILESC#CC(CCCCCCCCCC)CCCCCCCCCCCC.CCCCCCCCCCCCC(C#Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1)CCCCCCCCCC.Nc1c([N+](=O)[O-])cc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C31H51N3O4.C25H48.C6H4IN3O4/c1-3-5-7-9-11-13-14-16-18-20-22-27(21-19-17-15-12-10-8-6-4-2)23-24-28-25-29(33(35)36)31(32)30(26-28)34(37)38;1-4-7-9-11-13-15-16-18-20-22-24-25(6-3)23-21-19-17-14-12-10-8-5-2;7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h25-27H,3-22,32H2,1-2H3;3,25H,4-5,7-24H2,1-2H3;1-2H,8H2
InChIKeyUIJJRLJMOWLBEH-UHFFFAOYSA-N
MW1187.44 g/mol
LogP20.66
Rot. Bonds44

About 4-(3-decylpentadec-1-ynyl)-2,6-dinitroaniline;11-ethynyltricosane;4-iodo-2,6-dinitroaniline

4-(3-decylpentadec-1-ynyl)-2,6-dinitroaniline;11-ethynyltricosane;4-iodo-2,6-dinitroaniline (PubChem CID 161100655) has the molecular formula C62H103IN6O8 and a molecular weight of 1187.44 g/mol. Its IUPAC name is 4-(3-decylpentadec-1-ynyl)-2,6-dinitroaniline;11-ethynyltricosane;4-iodo-2,6-dinitroaniline.

Molecular Properties

Compound Name4-(3-decylpentadec-1-ynyl)-2,6-dinitroaniline;11-ethynyltricosane;4-iodo-2,6-dinitroaniline
PubChem CID161100655
Molecular FormulaC62H103IN6O8
Molecular Weight1187.44 g/mol
Exact Mass1186.69
IUPAC Name4-(3-decylpentadec-1-ynyl)-2,6-dinitroaniline;11-ethynyltricosane;4-iodo-2,6-dinitroaniline
SMILESC#CC(CCCCCCCCCC)CCCCCCCCCCCC.CCCCCCCCCCCCC(C#Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1)CCCCCCCCCC.Nc1c([N+](=O)[O-])cc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C31H51N3O4.C25H48.C6H4IN3O4/c1-3-5-7-9-11-13-14-16-18-20-22-27(21-19-17-15-12-10-8-6-4-2)23-24-28-25-29(33(35)36)31(32)30(26-28)34(37)38;1-4-7-9-11-13-15-16-18-20-22-24-25(6-3)23-21-19-17-14-12-10-8-5-2;7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h25-27H,3-22,32H2,1-2H3;3,25H,4-5,7-24H2,1-2H3;1-2H,8H2
InChIKeyUIJJRLJMOWLBEH-UHFFFAOYSA-N
XLogP20.66
TPSA224.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.44
LogP ≤ 520.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 4-(3-decylpentadec-1-ynyl)-2,6-dinitroaniline;11-ethynyltricosane;4-iodo-2,6-dinitroaniline?
The IUPAC name of 4-(3-decylpentadec-1-ynyl)-2,6-dinitroaniline;11-ethynyltricosane;4-iodo-2,6-dinitroaniline (CID 161100655) is 4-(3-decylpentadec-1-ynyl)-2,6-dinitroaniline;11-ethynyltricosane;4-iodo-2,6-dinitroaniline.
What is the SMILES notation for 4-(3-decylpentadec-1-ynyl)-2,6-dinitroaniline;11-ethynyltricosane;4-iodo-2,6-dinitroaniline?
The canonical SMILES for 4-(3-decylpentadec-1-ynyl)-2,6-dinitroaniline;11-ethynyltricosane;4-iodo-2,6-dinitroaniline is C#CC(CCCCCCCCCC)CCCCCCCCCCCC.CCCCCCCCCCCCC(C#Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1)CCCCCCCCCC.Nc1c([N+](=O)[O-])cc(I)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-decylpentadec-1-ynyl)-2,6-dinitroaniline;11-ethynyltricosane;4-iodo-2,6-dinitroaniline?
The InChIKey is UIJJRLJMOWLBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O4.C25H48.C6H4IN3O4/c1-3-5-7-9-11-13-14-16-18-20-22-27(21-19-17-15-12-10-8-6-4-2)23-24-28-25-29(33(35)36)31(32)30(26-28)34(37)38;1-4-7-9-11-13-15-16-18-20-22-24-25(6-3)23-21-19-17-14-12-10-8-5-2;7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h25-27H,3-22,32H2,1-2H3;3,25H,4-5,7-24H2,1-2H3;1-2H,8H2.
What are the key properties of 4-(3-decylpentadec-1-ynyl)-2,6-dinitroaniline;11-ethynyltricosane;4-iodo-2,6-dinitroaniline?
4-(3-decylpentadec-1-ynyl)-2,6-dinitroaniline;11-ethynyltricosane;4-iodo-2,6-dinitroaniline has a molecular weight of 1187.44 g/mol, XLogP of 20.66, 44 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-decylpentadec-1-ynyl)-2,6-dinitroaniline;11-ethynyltricosane;4-iodo-2,6-dinitroaniline is sourced from PubChem (CID 161100655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).