sodium;3-N-[5-[(2-azidoacetyl)amino]pentyl]-1-methylhexane-1,3,5-tricarboxamide;N-[5-[(2-azidoacetyl)amino]pentyl]prop-2-enamide;N-[5-[(2-bromoacetyl)amino]pentyl]prop-2-enamide;deuterio(fluoro)methane;azide

C38H68BrFN17NaO8 — CID 158394576

IUPACsodium;3-N-[5-[(2-azidoacetyl)amino]pentyl]-1-methylhexane-1,3,5-tricarboxamide;N-[5-[(2-azidoacetyl)amino]pentyl]prop-2-enamide;N-[5-[(2-bromoacetyl)amino]pentyl]prop-2-enamide;deuterio(fluoro)methane;azide
SMILESC=CC(=O)NCCCCCNC(=O)CBr.C=CC(=O)NCCCCCNC(=O)CN=[N+]=[N-].CC(CC(CC(C)C(N)=O)C(=O)NCCCCCNC(=O)CN=[N+]=[N-])C(N)=O.[2H]CF.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C17H31N7O4.C10H17BrN2O2.C10H17N5O2.CH3F.N3.Na/c1-11(15(18)26)8-13(9-12(2)16(19)27)17(28)22-7-5-3-4-6-21-14(25)10-23-24-20;1-2-9(14)12-6-4-3-5-7-13-10(15)8-11;1-2-9(16)12-6-4-3-5-7-13-10(17)8-14-15-11;1-2;1-3-2;/h11-13H,3-10H2,1-2H3,(H2,18,26)(H2,19,27)(H,21,25)(H,22,28);2H,1,3-8H2,(H,12,14)(H,13,15);2H,1,3-8H2,(H,12,16)(H,13,17);1H3;;/q;;;;-1;+1/i;;;1D;;
InChIKeyHNVFTEISSOXDCN-DLWAKCFRSA-N
MW1013.97 g/mol
LogP0.65
Rot. Bonds32

About sodium;3-N-[5-[(2-azidoacetyl)amino]pentyl]-1-methylhexane-1,3,5-tricarboxamide;N-[5-[(2-azidoacetyl)amino]pentyl]prop-2-enamide;N-[5-[(2-bromoacetyl)amino]pentyl]prop-2-enamide;deuterio(fluoro)methane;azide

sodium;3-N-[5-[(2-azidoacetyl)amino]pentyl]-1-methylhexane-1,3,5-tricarboxamide;N-[5-[(2-azidoacetyl)amino]pentyl]prop-2-enamide;N-[5-[(2-bromoacetyl)amino]pentyl]prop-2-enamide;deuterio(fluoro)methane;azide (PubChem CID 158394576) has the molecular formula C38H68BrFN17NaO8 and a molecular weight of 1013.97 g/mol. Its IUPAC name is sodium;3-N-[5-[(2-azidoacetyl)amino]pentyl]-1-methylhexane-1,3,5-tricarboxamide;N-[5-[(2-azidoacetyl)amino]pentyl]prop-2-enamide;N-[5-[(2-bromoacetyl)amino]pentyl]prop-2-enamide;deuterio(fluoro)methane;azide.

Molecular Properties

Compound Namesodium;3-N-[5-[(2-azidoacetyl)amino]pentyl]-1-methylhexane-1,3,5-tricarboxamide;N-[5-[(2-azidoacetyl)amino]pentyl]prop-2-enamide;N-[5-[(2-bromoacetyl)amino]pentyl]prop-2-enamide;deuterio(fluoro)methane;azide
PubChem CID158394576
Molecular FormulaC38H68BrFN17NaO8
Molecular Weight1013.97 g/mol
Exact Mass1012.46
IUPAC Namesodium;3-N-[5-[(2-azidoacetyl)amino]pentyl]-1-methylhexane-1,3,5-tricarboxamide;N-[5-[(2-azidoacetyl)amino]pentyl]prop-2-enamide;N-[5-[(2-bromoacetyl)amino]pentyl]prop-2-enamide;deuterio(fluoro)methane;azide
SMILESC=CC(=O)NCCCCCNC(=O)CBr.C=CC(=O)NCCCCCNC(=O)CN=[N+]=[N-].CC(CC(CC(C)C(N)=O)C(=O)NCCCCCNC(=O)CN=[N+]=[N-])C(N)=O.[2H]CF.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C17H31N7O4.C10H17BrN2O2.C10H17N5O2.CH3F.N3.Na/c1-11(15(18)26)8-13(9-12(2)16(19)27)17(28)22-7-5-3-4-6-21-14(25)10-23-24-20;1-2-9(14)12-6-4-3-5-7-13-10(15)8-11;1-2-9(16)12-6-4-3-5-7-13-10(17)8-14-15-11;1-2;1-3-2;/h11-13H,3-10H2,1-2H3,(H2,18,26)(H2,19,27)(H,21,25)(H,22,28);2H,1,3-8H2,(H,12,14)(H,13,15);2H,1,3-8H2,(H,12,16)(H,13,17);1H3;;/q;;;;-1;+1/i;;;1D;;
InChIKeyHNVFTEISSOXDCN-DLWAKCFRSA-N
XLogP0.65
TPSA417.00 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.97
LogP ≤ 50.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze sodium;3-N-[5-[(2-azidoacetyl)amino]pentyl]-1-methylhexane-1,3,5-tricarboxamide;N-[5-[(2-azidoacetyl)amino]pentyl]prop-2-enamide;N-[5-[(2-bromoacetyl)amino]pentyl]prop-2-enamide;deuterio(fluoro)methane;azide with MolForge

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Related Compounds

N-[5-[(2-azidoacetyl)amino]pentyl]-2-methylbutanamide
CID 153280143
3-N-[5-[(2-azidoacetyl)amino]pentyl]-5-N-[2-[(2,2-dioxooxathiolan-3-yl)methoxy]ethyl]-1-methylheptane-1,3,5-tricarboxamide
CID 154597584
N'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide
CID 90068818
[3-[[7-amino-4-[5-[(2-azidoacetyl)amino]pentylcarbamoyl]-2-ethyl-6-methyl-7-oxoheptanoyl]amino]phenyl]boronic acid
CID 154597594
2-azido-N-[5-(prop-2-enylamino)pentyl]acetamide
CID 167167902
2-azido-N-octylacetamide
CID 91620085
N-(4-aminobutyl)-2-azidoacetamide
CID 137350213
methyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate
CID 118655343
6-(prop-2-enoylamino)hexyl 2-methylpropanoate
CID 59532953
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
2-amino-5-[(2-azidoacetyl)amino]pentanoic acid
CID 135352505
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941

Frequently Asked Questions

What is the IUPAC name of sodium;3-N-[5-[(2-azidoacetyl)amino]pentyl]-1-methylhexane-1,3,5-tricarboxamide;N-[5-[(2-azidoacetyl)amino]pentyl]prop-2-enamide;N-[5-[(2-bromoacetyl)amino]pentyl]prop-2-enamide;deuterio(fluoro)methane;azide?
The IUPAC name of sodium;3-N-[5-[(2-azidoacetyl)amino]pentyl]-1-methylhexane-1,3,5-tricarboxamide;N-[5-[(2-azidoacetyl)amino]pentyl]prop-2-enamide;N-[5-[(2-bromoacetyl)amino]pentyl]prop-2-enamide;deuterio(fluoro)methane;azide (CID 158394576) is sodium;3-N-[5-[(2-azidoacetyl)amino]pentyl]-1-methylhexane-1,3,5-tricarboxamide;N-[5-[(2-azidoacetyl)amino]pentyl]prop-2-enamide;N-[5-[(2-bromoacetyl)amino]pentyl]prop-2-enamide;deuterio(fluoro)methane;azide.
What is the SMILES notation for sodium;3-N-[5-[(2-azidoacetyl)amino]pentyl]-1-methylhexane-1,3,5-tricarboxamide;N-[5-[(2-azidoacetyl)amino]pentyl]prop-2-enamide;N-[5-[(2-bromoacetyl)amino]pentyl]prop-2-enamide;deuterio(fluoro)methane;azide?
The canonical SMILES for sodium;3-N-[5-[(2-azidoacetyl)amino]pentyl]-1-methylhexane-1,3,5-tricarboxamide;N-[5-[(2-azidoacetyl)amino]pentyl]prop-2-enamide;N-[5-[(2-bromoacetyl)amino]pentyl]prop-2-enamide;deuterio(fluoro)methane;azide is C=CC(=O)NCCCCCNC(=O)CBr.C=CC(=O)NCCCCCNC(=O)CN=[N+]=[N-].CC(CC(CC(C)C(N)=O)C(=O)NCCCCCNC(=O)CN=[N+]=[N-])C(N)=O.[2H]CF.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;3-N-[5-[(2-azidoacetyl)amino]pentyl]-1-methylhexane-1,3,5-tricarboxamide;N-[5-[(2-azidoacetyl)amino]pentyl]prop-2-enamide;N-[5-[(2-bromoacetyl)amino]pentyl]prop-2-enamide;deuterio(fluoro)methane;azide?
The InChIKey is HNVFTEISSOXDCN-DLWAKCFRSA-N. The full InChI is InChI=1S/C17H31N7O4.C10H17BrN2O2.C10H17N5O2.CH3F.N3.Na/c1-11(15(18)26)8-13(9-12(2)16(19)27)17(28)22-7-5-3-4-6-21-14(25)10-23-24-20;1-2-9(14)12-6-4-3-5-7-13-10(15)8-11;1-2-9(16)12-6-4-3-5-7-13-10(17)8-14-15-11;1-2;1-3-2;/h11-13H,3-10H2,1-2H3,(H2,18,26)(H2,19,27)(H,21,25)(H,22,28);2H,1,3-8H2,(H,12,14)(H,13,15);2H,1,3-8H2,(H,12,16)(H,13,17);1H3;;/q;;;;-1;+1/i;;;1D;;.
What are the key properties of sodium;3-N-[5-[(2-azidoacetyl)amino]pentyl]-1-methylhexane-1,3,5-tricarboxamide;N-[5-[(2-azidoacetyl)amino]pentyl]prop-2-enamide;N-[5-[(2-bromoacetyl)amino]pentyl]prop-2-enamide;deuterio(fluoro)methane;azide?
sodium;3-N-[5-[(2-azidoacetyl)amino]pentyl]-1-methylhexane-1,3,5-tricarboxamide;N-[5-[(2-azidoacetyl)amino]pentyl]prop-2-enamide;N-[5-[(2-bromoacetyl)amino]pentyl]prop-2-enamide;deuterio(fluoro)methane;azide has a molecular weight of 1013.97 g/mol, XLogP of 0.65, 32 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-N-[5-[(2-azidoacetyl)amino]pentyl]-1-methylhexane-1,3,5-tricarboxamide;N-[5-[(2-azidoacetyl)amino]pentyl]prop-2-enamide;N-[5-[(2-bromoacetyl)amino]pentyl]prop-2-enamide;deuterio(fluoro)methane;azide is sourced from PubChem (CID 158394576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).