1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)tridecyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

C41H51Cl2NO6 — CID 10865466

IUPAC1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)tridecyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
SMILESCCCCCCCCCCCCC(OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C41H51Cl2NO6/c1-2-3-4-5-6-7-8-9-10-11-18-35(50-36(46)19-14-15-29-20-22-30(23-21-29)44(26-24-42)27-25-43)33-28-34(45)37-38(41(33)49)40(48)32-17-13-12-16-31(32)39(37)47/h12-13,16-17,20-23,28,35,45,49H,2-11,14-15,18-19,24-27H2,1H3
InChIKeyCSDXVIMZNQTJOL-UHFFFAOYSA-N
MW724.77 g/mol
LogP10.08
Rot. Bonds22

About 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)tridecyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)tridecyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate (PubChem CID 10865466) has the molecular formula C41H51Cl2NO6 and a molecular weight of 724.77 g/mol. Its IUPAC name is 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)tridecyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.

Molecular Properties

Compound Name1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)tridecyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
PubChem CID10865466
Molecular FormulaC41H51Cl2NO6
Molecular Weight724.77 g/mol
Exact Mass723.31
IUPAC Name1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)tridecyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
SMILESCCCCCCCCCCCCC(OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C41H51Cl2NO6/c1-2-3-4-5-6-7-8-9-10-11-18-35(50-36(46)19-14-15-29-20-22-30(23-21-29)44(26-24-42)27-25-43)33-28-34(45)37-38(41(33)49)40(48)32-17-13-12-16-31(32)39(37)47/h12-13,16-17,20-23,28,35,45,49H,2-11,14-15,18-19,24-27H2,1H3
InChIKeyCSDXVIMZNQTJOL-UHFFFAOYSA-N
XLogP10.08
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.77
LogP ≤ 510.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate
CID 142627071
1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)hexyl 2-(4-formamidophenyl)acetate
CID 142627049
propan-2-yl 4-[4-(dipropylamino)phenyl]butanoate
CID 90448513
[11-(4-aminocyclohexanecarbonyl)oxy-1,11-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)undecyl] 4-aminocyclohexane-1-carboxylate;hydrochloride
CID 10056716
(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate
CID 101112657
5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane
CID 144702988
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
CID 68943656
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid
CID 175046980
1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione
CID 12678915
1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione
CID 21297122
N-[6-[[6-amino-1-[[6-amino-1-[[1-amino-6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide
CID 20576114
4-decoxy-1,2-dihydroxyanthracene-9,10-dione
CID 134215182

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)tridecyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The IUPAC name of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)tridecyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate (CID 10865466) is 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)tridecyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.
What is the SMILES notation for 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)tridecyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The canonical SMILES for 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)tridecyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is CCCCCCCCCCCCC(OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)tridecyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The InChIKey is CSDXVIMZNQTJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51Cl2NO6/c1-2-3-4-5-6-7-8-9-10-11-18-35(50-36(46)19-14-15-29-20-22-30(23-21-29)44(26-24-42)27-25-43)33-28-34(45)37-38(41(33)49)40(48)32-17-13-12-16-31(32)39(37)47/h12-13,16-17,20-23,28,35,45,49H,2-11,14-15,18-19,24-27H2,1H3.
What are the key properties of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)tridecyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)tridecyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate has a molecular weight of 724.77 g/mol, XLogP of 10.08, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)tridecyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is sourced from PubChem (CID 10865466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).