2-[[6-[[2-hydroperoxy-2-(hydroxymethyl)butyl]-[2-(hydroxymethyl)-2-nitrobutyl]amino]hexyl-[2-(hydroxymethyl)-2-nitrobutyl]amino]methyl]-2-nitrobutan-1-ol

C26H53N5O12 — CID 118944208

IUPAC2-[[6-[[2-hydroperoxy-2-(hydroxymethyl)butyl]-[2-(hydroxymethyl)-2-nitrobutyl]amino]hexyl-[2-(hydroxymethyl)-2-nitrobutyl]amino]methyl]-2-nitrobutan-1-ol
SMILESCCC(CO)(CN(CCCCCCN(CC(CC)(CO)[N+](=O)[O-])CC(CC)(CO)[N+](=O)[O-])CC(CC)(CO)[N+](=O)[O-])OO
InChIInChI=1S/C26H53N5O12/c1-5-23(19-32,29(36)37)15-27(16-24(6-2,20-33)30(38)39)13-11-9-10-12-14-28(18-26(8-4,22-35)43-42)17-25(7-3,21-34)31(40)41/h32-35,42H,5-22H2,1-4H3
InChIKeyRZAVVHHJUMFIQE-UHFFFAOYSA-N
MW627.73 g/mol
LogP1.03
Rot. Bonds27

About 2-[[6-[[2-hydroperoxy-2-(hydroxymethyl)butyl]-[2-(hydroxymethyl)-2-nitrobutyl]amino]hexyl-[2-(hydroxymethyl)-2-nitrobutyl]amino]methyl]-2-nitrobutan-1-ol

2-[[6-[[2-hydroperoxy-2-(hydroxymethyl)butyl]-[2-(hydroxymethyl)-2-nitrobutyl]amino]hexyl-[2-(hydroxymethyl)-2-nitrobutyl]amino]methyl]-2-nitrobutan-1-ol (PubChem CID 118944208) has the molecular formula C26H53N5O12 and a molecular weight of 627.73 g/mol. Its IUPAC name is 2-[[6-[[2-hydroperoxy-2-(hydroxymethyl)butyl]-[2-(hydroxymethyl)-2-nitrobutyl]amino]hexyl-[2-(hydroxymethyl)-2-nitrobutyl]amino]methyl]-2-nitrobutan-1-ol.

Molecular Properties

Compound Name2-[[6-[[2-hydroperoxy-2-(hydroxymethyl)butyl]-[2-(hydroxymethyl)-2-nitrobutyl]amino]hexyl-[2-(hydroxymethyl)-2-nitrobutyl]amino]methyl]-2-nitrobutan-1-ol
PubChem CID118944208
Molecular FormulaC26H53N5O12
Molecular Weight627.73 g/mol
Exact Mass627.37
IUPAC Name2-[[6-[[2-hydroperoxy-2-(hydroxymethyl)butyl]-[2-(hydroxymethyl)-2-nitrobutyl]amino]hexyl-[2-(hydroxymethyl)-2-nitrobutyl]amino]methyl]-2-nitrobutan-1-ol
SMILESCCC(CO)(CN(CCCCCCN(CC(CC)(CO)[N+](=O)[O-])CC(CC)(CO)[N+](=O)[O-])CC(CC)(CO)[N+](=O)[O-])OO
InChIInChI=1S/C26H53N5O12/c1-5-23(19-32,29(36)37)15-27(16-24(6-2,20-33)30(38)39)13-11-9-10-12-14-28(18-26(8-4,22-35)43-42)17-25(7-3,21-34)31(40)41/h32-35,42H,5-22H2,1-4H3
InChIKeyRZAVVHHJUMFIQE-UHFFFAOYSA-N
XLogP1.03
TPSA246.28 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.73
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-[[6-[[2-hydroperoxy-2-(hydroxymethyl)butyl]-[2-(hydroxymethyl)-2-nitrobutyl]amino]hexyl-[2-(hydroxymethyl)-2-nitrobutyl]amino]methyl]-2-nitrobutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine
CID 131729996
2-ethyl-2-nitrooctan-1-ol;nitric acid
CID 88722993
2-hexyl-2-nitrononan-1-ol
CID 87201075
ethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol
CID 174743250
2-nitro-2-propyloctan-1-ol
CID 87201120
2-nitro-2-pentylheptan-1-ol
CID 87201094
N-dodecyl-N-heptyldodecan-1-amine;nitric acid
CID 175333869
2-butyl-2-nitroheptan-1-ol
CID 87201188
CID 174619786
CID 174619786
6-[2-(hydroxymethyl)-2-nitrobutoxy]-6-oxohexanoic acid
CID 175172995
2-ethyl-2-nitrobutan-1-amine
CID 122605917
2-(2-methylpropyl)-2-nitropropane-1,3-diol
CID 2783847

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[2-hydroperoxy-2-(hydroxymethyl)butyl]-[2-(hydroxymethyl)-2-nitrobutyl]amino]hexyl-[2-(hydroxymethyl)-2-nitrobutyl]amino]methyl]-2-nitrobutan-1-ol?
The IUPAC name of 2-[[6-[[2-hydroperoxy-2-(hydroxymethyl)butyl]-[2-(hydroxymethyl)-2-nitrobutyl]amino]hexyl-[2-(hydroxymethyl)-2-nitrobutyl]amino]methyl]-2-nitrobutan-1-ol (CID 118944208) is 2-[[6-[[2-hydroperoxy-2-(hydroxymethyl)butyl]-[2-(hydroxymethyl)-2-nitrobutyl]amino]hexyl-[2-(hydroxymethyl)-2-nitrobutyl]amino]methyl]-2-nitrobutan-1-ol.
What is the SMILES notation for 2-[[6-[[2-hydroperoxy-2-(hydroxymethyl)butyl]-[2-(hydroxymethyl)-2-nitrobutyl]amino]hexyl-[2-(hydroxymethyl)-2-nitrobutyl]amino]methyl]-2-nitrobutan-1-ol?
The canonical SMILES for 2-[[6-[[2-hydroperoxy-2-(hydroxymethyl)butyl]-[2-(hydroxymethyl)-2-nitrobutyl]amino]hexyl-[2-(hydroxymethyl)-2-nitrobutyl]amino]methyl]-2-nitrobutan-1-ol is CCC(CO)(CN(CCCCCCN(CC(CC)(CO)[N+](=O)[O-])CC(CC)(CO)[N+](=O)[O-])CC(CC)(CO)[N+](=O)[O-])OO.
What is the InChIKey of 2-[[6-[[2-hydroperoxy-2-(hydroxymethyl)butyl]-[2-(hydroxymethyl)-2-nitrobutyl]amino]hexyl-[2-(hydroxymethyl)-2-nitrobutyl]amino]methyl]-2-nitrobutan-1-ol?
The InChIKey is RZAVVHHJUMFIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53N5O12/c1-5-23(19-32,29(36)37)15-27(16-24(6-2,20-33)30(38)39)13-11-9-10-12-14-28(18-26(8-4,22-35)43-42)17-25(7-3,21-34)31(40)41/h32-35,42H,5-22H2,1-4H3.
What are the key properties of 2-[[6-[[2-hydroperoxy-2-(hydroxymethyl)butyl]-[2-(hydroxymethyl)-2-nitrobutyl]amino]hexyl-[2-(hydroxymethyl)-2-nitrobutyl]amino]methyl]-2-nitrobutan-1-ol?
2-[[6-[[2-hydroperoxy-2-(hydroxymethyl)butyl]-[2-(hydroxymethyl)-2-nitrobutyl]amino]hexyl-[2-(hydroxymethyl)-2-nitrobutyl]amino]methyl]-2-nitrobutan-1-ol has a molecular weight of 627.73 g/mol, XLogP of 1.03, 27 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[2-hydroperoxy-2-(hydroxymethyl)butyl]-[2-(hydroxymethyl)-2-nitrobutyl]amino]hexyl-[2-(hydroxymethyl)-2-nitrobutyl]amino]methyl]-2-nitrobutan-1-ol is sourced from PubChem (CID 118944208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).