2-[[2-[[2-(hydroxymethyl)-2-nitrobutyl]-methylamino]ethyl-methylamino]methyl]-2-nitrobutan-1-ol

C14H30N4O6 — CID 88547855

IUPAC2-[[2-[[2-(hydroxymethyl)-2-nitrobutyl]-methylamino]ethyl-methylamino]methyl]-2-nitrobutan-1-ol
SMILESCCC(CO)(CN(C)CCN(C)CC(CC)(CO)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C14H30N4O6/c1-5-13(11-19,17(21)22)9-15(3)7-8-16(4)10-14(6-2,12-20)18(23)24/h19-20H,5-12H2,1-4H3
InChIKeyDHEAPCCWWIZJRQ-UHFFFAOYSA-N
MW350.42 g/mol
LogP-0.31
Rot. Bonds13

About 2-[[2-[[2-(hydroxymethyl)-2-nitrobutyl]-methylamino]ethyl-methylamino]methyl]-2-nitrobutan-1-ol

2-[[2-[[2-(hydroxymethyl)-2-nitrobutyl]-methylamino]ethyl-methylamino]methyl]-2-nitrobutan-1-ol (PubChem CID 88547855) has the molecular formula C14H30N4O6 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[[2-[[2-(hydroxymethyl)-2-nitrobutyl]-methylamino]ethyl-methylamino]methyl]-2-nitrobutan-1-ol.

Molecular Properties

Compound Name2-[[2-[[2-(hydroxymethyl)-2-nitrobutyl]-methylamino]ethyl-methylamino]methyl]-2-nitrobutan-1-ol
PubChem CID88547855
Molecular FormulaC14H30N4O6
Molecular Weight350.42 g/mol
Exact Mass350.22
IUPAC Name2-[[2-[[2-(hydroxymethyl)-2-nitrobutyl]-methylamino]ethyl-methylamino]methyl]-2-nitrobutan-1-ol
SMILESCCC(CO)(CN(C)CCN(C)CC(CC)(CO)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C14H30N4O6/c1-5-13(11-19,17(21)22)9-15(3)7-8-16(4)10-14(6-2,12-20)18(23)24/h19-20H,5-12H2,1-4H3
InChIKeyDHEAPCCWWIZJRQ-UHFFFAOYSA-N
XLogP-0.31
TPSA133.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 2-[[2-[[2-(hydroxymethyl)-2-nitrobutyl]-methylamino]ethyl-methylamino]methyl]-2-nitrobutan-1-ol?
The IUPAC name of 2-[[2-[[2-(hydroxymethyl)-2-nitrobutyl]-methylamino]ethyl-methylamino]methyl]-2-nitrobutan-1-ol (CID 88547855) is 2-[[2-[[2-(hydroxymethyl)-2-nitrobutyl]-methylamino]ethyl-methylamino]methyl]-2-nitrobutan-1-ol.
What is the SMILES notation for 2-[[2-[[2-(hydroxymethyl)-2-nitrobutyl]-methylamino]ethyl-methylamino]methyl]-2-nitrobutan-1-ol?
The canonical SMILES for 2-[[2-[[2-(hydroxymethyl)-2-nitrobutyl]-methylamino]ethyl-methylamino]methyl]-2-nitrobutan-1-ol is CCC(CO)(CN(C)CCN(C)CC(CC)(CO)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-[[2-[[2-(hydroxymethyl)-2-nitrobutyl]-methylamino]ethyl-methylamino]methyl]-2-nitrobutan-1-ol?
The InChIKey is DHEAPCCWWIZJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O6/c1-5-13(11-19,17(21)22)9-15(3)7-8-16(4)10-14(6-2,12-20)18(23)24/h19-20H,5-12H2,1-4H3.
What are the key properties of 2-[[2-[[2-(hydroxymethyl)-2-nitrobutyl]-methylamino]ethyl-methylamino]methyl]-2-nitrobutan-1-ol?
2-[[2-[[2-(hydroxymethyl)-2-nitrobutyl]-methylamino]ethyl-methylamino]methyl]-2-nitrobutan-1-ol has a molecular weight of 350.42 g/mol, XLogP of -0.31, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(hydroxymethyl)-2-nitrobutyl]-methylamino]ethyl-methylamino]methyl]-2-nitrobutan-1-ol is sourced from PubChem (CID 88547855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).