N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine

C17H28N5O4P — CID 135132984

IUPACN'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N(C)CCN(C)C)c1
InChIInChI=1S/C17H28N5O4P/c1-14(26-27(25,20-9-10-20)21-11-12-21)15-5-6-16(22(23)24)17(13-15)19(4)8-7-18(2)3/h5-6,13-14H,7-12H2,1-4H3
InChIKeyONXFQPVQFKXIBV-UHFFFAOYSA-N
MW397.42 g/mol
LogP2.41
Rot. Bonds10

About N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 135132984) has the molecular formula C17H28N5O4P and a molecular weight of 397.42 g/mol. Its IUPAC name is N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID135132984
Molecular FormulaC17H28N5O4P
Molecular Weight397.42 g/mol
Exact Mass397.19
IUPAC NameN'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N(C)CCN(C)C)c1
InChIInChI=1S/C17H28N5O4P/c1-14(26-27(25,20-9-10-20)21-11-12-21)15-5-6-16(22(23)24)17(13-15)19(4)8-7-18(2)3/h5-6,13-14H,7-12H2,1-4H3
InChIKeyONXFQPVQFKXIBV-UHFFFAOYSA-N
XLogP2.41
TPSA81.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine (CID 135132984) is N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine is CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N(C)CCN(C)C)c1.
What is the InChIKey of N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is ONXFQPVQFKXIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N5O4P/c1-14(26-27(25,20-9-10-20)21-11-12-21)15-5-6-16(22(23)24)17(13-15)19(4)8-7-18(2)3/h5-6,13-14H,7-12H2,1-4H3.
What are the key properties of N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 397.42 g/mol, XLogP of 2.41, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 135132984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).