[dimethyl(octadecyl)silyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[dimethyl(octadecyl)silyl]amino]acetate

C52H100Cl2N2O2Si2 — CID 11158837

IUPAC[dimethyl(octadecyl)silyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[dimethyl(octadecyl)silyl]amino]acetate
SMILESCCCCCCCCCCCCCCCCCC[Si](C)(C)NC(C(=O)O[Si](C)(C)CCCCCCCCCCCCCCCCCC)c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C52H100Cl2N2O2Si2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47-59(3,4)55-51(49-39-41-50(42-40-49)56(45-43-53)46-44-54)52(57)58-60(5,6)48-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h39-42,51,55H,7-38,43-48H2,1-6H3
InChIKeyBYZZQAYOROGELY-UHFFFAOYSA-N
MW912.46 g/mol
LogP18.08
Rot. Bonds44

About [dimethyl(octadecyl)silyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[dimethyl(octadecyl)silyl]amino]acetate

[dimethyl(octadecyl)silyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[dimethyl(octadecyl)silyl]amino]acetate (PubChem CID 11158837) has the molecular formula C52H100Cl2N2O2Si2 and a molecular weight of 912.46 g/mol. Its IUPAC name is [dimethyl(octadecyl)silyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[dimethyl(octadecyl)silyl]amino]acetate.

Molecular Properties

Compound Name[dimethyl(octadecyl)silyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[dimethyl(octadecyl)silyl]amino]acetate
PubChem CID11158837
Molecular FormulaC52H100Cl2N2O2Si2
Molecular Weight912.46 g/mol
Exact Mass910.67
IUPAC Name[dimethyl(octadecyl)silyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[dimethyl(octadecyl)silyl]amino]acetate
SMILESCCCCCCCCCCCCCCCCCC[Si](C)(C)NC(C(=O)O[Si](C)(C)CCCCCCCCCCCCCCCCCC)c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C52H100Cl2N2O2Si2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47-59(3,4)55-51(49-39-41-50(42-40-49)56(45-43-53)46-44-54)52(57)58-60(5,6)48-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h39-42,51,55H,7-38,43-48H2,1-6H3
InChIKeyBYZZQAYOROGELY-UHFFFAOYSA-N
XLogP18.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.46
LogP ≤ 518.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 3024105
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CID 59189683
(2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 98117520
1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate
CID 21126688
[4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone
CID 23343318
[butyl(dimethyl)silyl] (2R)-2-hydroxy-2-phenylacetate
CID 70086946
4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride
CID 23620080
3-(N-pentyl-4-propan-2-ylanilino)propanoic acid
CID 82318132
N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
CID 14613
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid
CID 162720097
N-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide
CID 169043201

Frequently Asked Questions

What is the IUPAC name of [dimethyl(octadecyl)silyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[dimethyl(octadecyl)silyl]amino]acetate?
The IUPAC name of [dimethyl(octadecyl)silyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[dimethyl(octadecyl)silyl]amino]acetate (CID 11158837) is [dimethyl(octadecyl)silyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[dimethyl(octadecyl)silyl]amino]acetate.
What is the SMILES notation for [dimethyl(octadecyl)silyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[dimethyl(octadecyl)silyl]amino]acetate?
The canonical SMILES for [dimethyl(octadecyl)silyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[dimethyl(octadecyl)silyl]amino]acetate is CCCCCCCCCCCCCCCCCC[Si](C)(C)NC(C(=O)O[Si](C)(C)CCCCCCCCCCCCCCCCCC)c1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of [dimethyl(octadecyl)silyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[dimethyl(octadecyl)silyl]amino]acetate?
The InChIKey is BYZZQAYOROGELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H100Cl2N2O2Si2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47-59(3,4)55-51(49-39-41-50(42-40-49)56(45-43-53)46-44-54)52(57)58-60(5,6)48-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h39-42,51,55H,7-38,43-48H2,1-6H3.
What are the key properties of [dimethyl(octadecyl)silyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[dimethyl(octadecyl)silyl]amino]acetate?
[dimethyl(octadecyl)silyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[dimethyl(octadecyl)silyl]amino]acetate has a molecular weight of 912.46 g/mol, XLogP of 18.08, 44 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl(octadecyl)silyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[dimethyl(octadecyl)silyl]amino]acetate is sourced from PubChem (CID 11158837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).