4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[(4-nitrophenyl)methoxy]phosphoryl]methyl]-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylbutan-1-amine

C25H34Cl4N4O8P2 — CID 54587972

IUPAC4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[(4-nitrophenyl)methoxy]phosphoryl]methyl]-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylbutan-1-amine
SMILESCN(CCCCCl)P(=O)(OCc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)P(=O)(OCc1ccc([N+](=O)[O-])cc1)N(C)CCCCCl
InChIInChI=1S/C25H34Cl4N4O8P2/c1-30(17-5-3-15-26)42(38,40-19-21-7-11-23(12-8-21)32(34)35)25(28,29)43(39,31(2)18-6-4-16-27)41-20-22-9-13-24(14-10-22)33(36)37/h7-14H,3-6,15-20H2,1-2H3
InChIKeyROKARLAVHOSXAJ-UHFFFAOYSA-N
MW722.33 g/mol
LogP8.61
Rot. Bonds20

About 4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[(4-nitrophenyl)methoxy]phosphoryl]methyl]-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylbutan-1-amine

4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[(4-nitrophenyl)methoxy]phosphoryl]methyl]-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylbutan-1-amine (PubChem CID 54587972) has the molecular formula C25H34Cl4N4O8P2 and a molecular weight of 722.33 g/mol. Its IUPAC name is 4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[(4-nitrophenyl)methoxy]phosphoryl]methyl]-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[(4-nitrophenyl)methoxy]phosphoryl]methyl]-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylbutan-1-amine
PubChem CID54587972
Molecular FormulaC25H34Cl4N4O8P2
Molecular Weight722.33 g/mol
Exact Mass720.06
IUPAC Name4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[(4-nitrophenyl)methoxy]phosphoryl]methyl]-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylbutan-1-amine
SMILESCN(CCCCCl)P(=O)(OCc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)P(=O)(OCc1ccc([N+](=O)[O-])cc1)N(C)CCCCCl
InChIInChI=1S/C25H34Cl4N4O8P2/c1-30(17-5-3-15-26)42(38,40-19-21-7-11-23(12-8-21)32(34)35)25(28,29)43(39,31(2)18-6-4-16-27)41-20-22-9-13-24(14-10-22)33(36)37/h7-14H,3-6,15-20H2,1-2H3
InChIKeyROKARLAVHOSXAJ-UHFFFAOYSA-N
XLogP8.61
TPSA145.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.33
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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'}

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Related Compounds

4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]-[2-(4-nitrophenyl)ethoxy]phosphoryl]-N-methylbutan-1-amine
CID 54588718
N-[amino-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylethanamine
CID 71137275
N-[[diethylamino-[(4-nitrophenyl)methoxy]phosphoryl]methyl-[(4-nitrophenyl)methoxy]phosphoryl]-N-ethylethanamine
CID 88888642
methyl bis[(4-nitrophenyl)methoxy]phosphorylformate
CID 15680413
dihydroxy-[(4-nitrophenyl)methoxy]-sulfanylidene-λ5-phosphane
CID 57011547
1-chloropentane;4-nitrophenol
CID 175271620
dibenzyl 2-(4-nitrophenyl)ethyl phosphate
CID 141046350
N-chloro-N-methyl-2-(4-nitrophenyl)ethanamine
CID 142452006
1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate
CID 70634202
5-chloro-N-methyl-N-(4-nitrophenyl)pentanamide
CID 28971596
2,4-dichloro-6-[(4-nitrophenyl)methoxy]-1,3,5-triazine
CID 138975635
bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[(4-nitrophenyl)methoxy]phosphoryl]methyl]-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylbutan-1-amine?
The IUPAC name of 4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[(4-nitrophenyl)methoxy]phosphoryl]methyl]-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylbutan-1-amine (CID 54587972) is 4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[(4-nitrophenyl)methoxy]phosphoryl]methyl]-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylbutan-1-amine.
What is the SMILES notation for 4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[(4-nitrophenyl)methoxy]phosphoryl]methyl]-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylbutan-1-amine?
The canonical SMILES for 4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[(4-nitrophenyl)methoxy]phosphoryl]methyl]-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylbutan-1-amine is CN(CCCCCl)P(=O)(OCc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)P(=O)(OCc1ccc([N+](=O)[O-])cc1)N(C)CCCCCl.
What is the InChIKey of 4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[(4-nitrophenyl)methoxy]phosphoryl]methyl]-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylbutan-1-amine?
The InChIKey is ROKARLAVHOSXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Cl4N4O8P2/c1-30(17-5-3-15-26)42(38,40-19-21-7-11-23(12-8-21)32(34)35)25(28,29)43(39,31(2)18-6-4-16-27)41-20-22-9-13-24(14-10-22)33(36)37/h7-14H,3-6,15-20H2,1-2H3.
What are the key properties of 4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[(4-nitrophenyl)methoxy]phosphoryl]methyl]-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylbutan-1-amine?
4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[(4-nitrophenyl)methoxy]phosphoryl]methyl]-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylbutan-1-amine has a molecular weight of 722.33 g/mol, XLogP of 8.61, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[(4-nitrophenyl)methoxy]phosphoryl]methyl]-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylbutan-1-amine is sourced from PubChem (CID 54587972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).