4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]-[2-(4-nitrophenyl)ethoxy]phosphoryl]-N-methylbutan-1-amine

C27H38Cl4N4O8P2 — CID 54588718

IUPAC4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]-[2-(4-nitrophenyl)ethoxy]phosphoryl]-N-methylbutan-1-amine
SMILESCN(CCCCCl)P(=O)(OCCc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)P(=O)(OCCc1ccc([N+](=O)[O-])cc1)N(C)CCCCCl
InChIInChI=1S/C27H38Cl4N4O8P2/c1-32(19-5-3-17-28)44(40,42-21-15-23-7-11-25(12-8-23)34(36)37)27(30,31)45(41,33(2)20-6-4-18-29)43-22-16-24-9-13-26(14-10-24)35(38)39/h7-14H,3-6,15-22H2,1-2H3
InChIKeyAEPLJTGCIAUHOE-UHFFFAOYSA-N
MW750.38 g/mol
LogP8.70
Rot. Bonds22

About 4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]-[2-(4-nitrophenyl)ethoxy]phosphoryl]-N-methylbutan-1-amine

4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]-[2-(4-nitrophenyl)ethoxy]phosphoryl]-N-methylbutan-1-amine (PubChem CID 54588718) has the molecular formula C27H38Cl4N4O8P2 and a molecular weight of 750.38 g/mol. Its IUPAC name is 4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]-[2-(4-nitrophenyl)ethoxy]phosphoryl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]-[2-(4-nitrophenyl)ethoxy]phosphoryl]-N-methylbutan-1-amine
PubChem CID54588718
Molecular FormulaC27H38Cl4N4O8P2
Molecular Weight750.38 g/mol
Exact Mass748.09
IUPAC Name4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]-[2-(4-nitrophenyl)ethoxy]phosphoryl]-N-methylbutan-1-amine
SMILESCN(CCCCCl)P(=O)(OCCc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)P(=O)(OCCc1ccc([N+](=O)[O-])cc1)N(C)CCCCCl
InChIInChI=1S/C27H38Cl4N4O8P2/c1-32(19-5-3-17-28)44(40,42-21-15-23-7-11-25(12-8-23)34(36)37)27(30,31)45(41,33(2)20-6-4-18-29)43-22-16-24-9-13-26(14-10-24)35(38)39/h7-14H,3-6,15-22H2,1-2H3
InChIKeyAEPLJTGCIAUHOE-UHFFFAOYSA-N
XLogP8.70
TPSA145.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.38
LogP ≤ 58.70
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]-[(4-nitrophenyl)methoxy]phosphoryl]methyl]-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylbutan-1-amine
CID 54587972
bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928
bis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine
CID 140973090
N-chloro-N-methyl-2-(4-nitrophenyl)ethanamine
CID 142452006
2-(4-nitrophenyl)ethyl methanesulfonate
CID 12942079
dibenzyl 2-(4-nitrophenyl)ethyl phosphate
CID 141046350
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
N-[amino-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylethanamine
CID 71137275
1,1-dimethyl-2-[3-(4-nitrophenyl)propyl]hydrazine
CID 67655342
1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene
CID 64764022
5-chloro-N-methyl-N-(4-nitrophenyl)pentanamide
CID 28971596

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]-[2-(4-nitrophenyl)ethoxy]phosphoryl]-N-methylbutan-1-amine?
The IUPAC name of 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) is 4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]-[2-(4-nitrophenyl)ethoxy]phosphoryl]-N-methylbutan-1-amine.
What is the SMILES notation for 4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]-[2-(4-nitrophenyl)ethoxy]phosphoryl]-N-methylbutan-1-amine?
The canonical SMILES for 4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]-[2-(4-nitrophenyl)ethoxy]phosphoryl]-N-methylbutan-1-amine is CN(CCCCCl)P(=O)(OCCc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)P(=O)(OCCc1ccc([N+](=O)[O-])cc1)N(C)CCCCCl.
What is the InChIKey of 4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]-[2-(4-nitrophenyl)ethoxy]phosphoryl]-N-methylbutan-1-amine?
The InChIKey is AEPLJTGCIAUHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38Cl4N4O8P2/c1-32(19-5-3-17-28)44(40,42-21-15-23-7-11-25(12-8-23)34(36)37)27(30,31)45(41,33(2)20-6-4-18-29)43-22-16-24-9-13-26(14-10-24)35(38)39/h7-14H,3-6,15-22H2,1-2H3.
What are the key properties of 4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]-[2-(4-nitrophenyl)ethoxy]phosphoryl]-N-methylbutan-1-amine?
4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]-[2-(4-nitrophenyl)ethoxy]phosphoryl]-N-methylbutan-1-amine has a molecular weight of 750.38 g/mol, XLogP of 8.70, 22 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]-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]-[2-(4-nitrophenyl)ethoxy]phosphoryl]-N-methylbutan-1-amine is sourced from PubChem (CID 54588718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).