(2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione

C30H40Cl4N2O4 — CID 98332379

IUPAC(2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione
SMILESCOc1ccc(C(=O)[C@@H](CC[C@@H](CN(CCCl)CCCl)C(=O)c2ccc(OC)cc2)CN(CCCl)CCCl)cc1
InChIInChI=1S/C30H40Cl4N2O4/c1-39-27-9-5-23(6-10-27)29(37)25(21-35(17-13-31)18-14-32)3-4-26(22-36(19-15-33)20-16-34)30(38)24-7-11-28(40-2)12-8-24/h5-12,25-26H,3-4,13-22H2,1-2H3/t25-,26-/m0/s1
InChIKeyZEJMIHLNRJQZJS-UIOOFZCWSA-N
MW634.47 g/mol
LogP6.34
Rot. Bonds21

About (2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione

(2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione (PubChem CID 98332379) has the molecular formula C30H40Cl4N2O4 and a molecular weight of 634.47 g/mol. Its IUPAC name is (2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione.

Molecular Properties

Compound Name(2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione
PubChem CID98332379
Molecular FormulaC30H40Cl4N2O4
Molecular Weight634.47 g/mol
Exact Mass632.17
IUPAC Name(2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione
SMILESCOc1ccc(C(=O)[C@@H](CC[C@@H](CN(CCCl)CCCl)C(=O)c2ccc(OC)cc2)CN(CCCl)CCCl)cc1
InChIInChI=1S/C30H40Cl4N2O4/c1-39-27-9-5-23(6-10-27)29(37)25(21-35(17-13-31)18-14-32)3-4-26(22-36(19-15-33)20-16-34)30(38)24-7-11-28(40-2)12-8-24/h5-12,25-26H,3-4,13-22H2,1-2H3/t25-,26-/m0/s1
InChIKeyZEJMIHLNRJQZJS-UIOOFZCWSA-N
XLogP6.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.47
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione with MolForge

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Related Compounds

(2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione
CID 40877312
(2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione
CID 99659374
1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione
CID 3913349
3-(dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 54607588
2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis[4-(2-methylpropoxy)phenyl]pentane-1,5-dione
CID 3063832
2-ethyl-1-(4-methoxyphenyl)pentan-1-one
CID 122369816
3-[bis(3-methylbutyl)amino]-1-(4-methoxyphenyl)propan-1-one
CID 71671663
[7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium
CID 3983400
N-(2-chloroethyl)-N-ethyl-4-methoxybenzamide
CID 63395129
2-(aminomethyl)-1-(4-methoxyphenyl)pentan-1-one
CID 116574552
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one
CID 116575155

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione?
The IUPAC name of (2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione (CID 98332379) is (2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione.
What is the SMILES notation for (2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione?
The canonical SMILES for (2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione is COc1ccc(C(=O)[C@@H](CC[C@@H](CN(CCCl)CCCl)C(=O)c2ccc(OC)cc2)CN(CCCl)CCCl)cc1.
What is the InChIKey of (2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione?
The InChIKey is ZEJMIHLNRJQZJS-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H40Cl4N2O4/c1-39-27-9-5-23(6-10-27)29(37)25(21-35(17-13-31)18-14-32)3-4-26(22-36(19-15-33)20-16-34)30(38)24-7-11-28(40-2)12-8-24/h5-12,25-26H,3-4,13-22H2,1-2H3/t25-,26-/m0/s1.
What are the key properties of (2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione?
(2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione has a molecular weight of 634.47 g/mol, XLogP of 6.34, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione is sourced from PubChem (CID 98332379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).