5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-2-nitro-N-octylaniline

C21H35N4O4P — CID 135133383

IUPAC5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-2-nitro-N-octylaniline
SMILESCCCCCCCCN(C)c1cc(C(C)OP(=O)(N2CC2)N2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H35N4O4P/c1-4-5-6-7-8-9-12-22(3)21-17-19(10-11-20(21)25(26)27)18(2)29-30(28,23-13-14-23)24-15-16-24/h10-11,17-18H,4-9,12-16H2,1-3H3
InChIKeyASQQWVVROTYWQU-UHFFFAOYSA-N
MW438.51 g/mol
LogP5.21
Rot. Bonds14

About 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-2-nitro-N-octylaniline

5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-2-nitro-N-octylaniline (PubChem CID 135133383) has the molecular formula C21H35N4O4P and a molecular weight of 438.51 g/mol. Its IUPAC name is 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-2-nitro-N-octylaniline.

Molecular Properties

Compound Name5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-2-nitro-N-octylaniline
PubChem CID135133383
Molecular FormulaC21H35N4O4P
Molecular Weight438.51 g/mol
Exact Mass438.24
IUPAC Name5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-2-nitro-N-octylaniline
SMILESCCCCCCCCN(C)c1cc(C(C)OP(=O)(N2CC2)N2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H35N4O4P/c1-4-5-6-7-8-9-12-22(3)21-17-19(10-11-20(21)25(26)27)18(2)29-30(28,23-13-14-23)24-15-16-24/h10-11,17-18H,4-9,12-16H2,1-3H3
InChIKeyASQQWVVROTYWQU-UHFFFAOYSA-N
XLogP5.21
TPSA78.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-2-nitro-N-octylaniline?
The IUPAC name of 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-2-nitro-N-octylaniline (CID 135133383) is 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-2-nitro-N-octylaniline.
What is the SMILES notation for 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-2-nitro-N-octylaniline?
The canonical SMILES for 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-2-nitro-N-octylaniline is CCCCCCCCN(C)c1cc(C(C)OP(=O)(N2CC2)N2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-2-nitro-N-octylaniline?
The InChIKey is ASQQWVVROTYWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N4O4P/c1-4-5-6-7-8-9-12-22(3)21-17-19(10-11-20(21)25(26)27)18(2)29-30(28,23-13-14-23)24-15-16-24/h10-11,17-18H,4-9,12-16H2,1-3H3.
What are the key properties of 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-2-nitro-N-octylaniline?
5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-2-nitro-N-octylaniline has a molecular weight of 438.51 g/mol, XLogP of 5.21, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-2-nitro-N-octylaniline is sourced from PubChem (CID 135133383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).