(2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione

C36H52Cl4N2O4 — CID 99659374

IUPAC(2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione
SMILESCCCOc1ccc(C(=O)[C@@H](CCCC[C@@H](CN(CCCl)CCCl)C(=O)c2ccc(OCCC)cc2)CN(CCCl)CCCl)cc1
InChIInChI=1S/C36H52Cl4N2O4/c1-3-25-45-33-13-9-29(10-14-33)35(43)31(27-41(21-17-37)22-18-38)7-5-6-8-32(28-42(23-19-39)24-20-40)36(44)30-11-15-34(16-12-30)46-26-4-2/h9-16,31-32H,3-8,17-28H2,1-2H3/t31-,32-/m0/s1
InChIKeyFIHYELNODRFXCI-ACHIHNKUSA-N
MW718.63 g/mol
LogP8.68
Rot. Bonds27

About (2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione

(2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione (PubChem CID 99659374) has the molecular formula C36H52Cl4N2O4 and a molecular weight of 718.63 g/mol. Its IUPAC name is (2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione.

Molecular Properties

Compound Name(2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione
PubChem CID99659374
Molecular FormulaC36H52Cl4N2O4
Molecular Weight718.63 g/mol
Exact Mass716.27
IUPAC Name(2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione
SMILESCCCOc1ccc(C(=O)[C@@H](CCCC[C@@H](CN(CCCl)CCCl)C(=O)c2ccc(OCCC)cc2)CN(CCCl)CCCl)cc1
InChIInChI=1S/C36H52Cl4N2O4/c1-3-25-45-33-13-9-29(10-14-33)35(43)31(27-41(21-17-37)22-18-38)7-5-6-8-32(28-42(23-19-39)24-20-40)36(44)30-11-15-34(16-12-30)46-26-4-2/h9-16,31-32H,3-8,17-28H2,1-2H3/t31-,32-/m0/s1
InChIKeyFIHYELNODRFXCI-ACHIHNKUSA-N
XLogP8.68
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.63
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione with MolForge

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Related Compounds

2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 4872619
(2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione
CID 98332379
2-ethyl-1-(4-propoxyphenyl)hexan-1-one
CID 114971018
2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione
CID 3078330
2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride
CID 3078329
2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 3094843
2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 595976
5-amino-2-methyl-1-(4-propoxyphenyl)pentan-1-one
CID 116613497
2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 3705952
[4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone
CID 23343318
(2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione
CID 97292404
2,2-dichloro-1-(4-pentoxyphenyl)ethanone
CID 82627435

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione?
The IUPAC name of (2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione (CID 99659374) is (2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione.
What is the SMILES notation for (2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione?
The canonical SMILES for (2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione is CCCOc1ccc(C(=O)[C@@H](CCCC[C@@H](CN(CCCl)CCCl)C(=O)c2ccc(OCCC)cc2)CN(CCCl)CCCl)cc1.
What is the InChIKey of (2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione?
The InChIKey is FIHYELNODRFXCI-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H52Cl4N2O4/c1-3-25-45-33-13-9-29(10-14-33)35(43)31(27-41(21-17-37)22-18-38)7-5-6-8-32(28-42(23-19-39)24-20-40)36(44)30-11-15-34(16-12-30)46-26-4-2/h9-16,31-32H,3-8,17-28H2,1-2H3/t31-,32-/m0/s1.
What are the key properties of (2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione?
(2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione has a molecular weight of 718.63 g/mol, XLogP of 8.68, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione is sourced from PubChem (CID 99659374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).