4-[4-[bis(2-chloroethyl)amino]butoxy]-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine

C33H40Cl4N4O2 — CID 42646591

IUPAC4-[4-[bis(2-chloroethyl)amino]butoxy]-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine
SMILESClCCN(CCCl)CCCCOc1cccc2c(Nc3ccc(OCCN(CCCl)CCCl)cc3)c3ccccc3nc12
InChIInChI=1S/C33H40Cl4N4O2/c34-14-19-40(20-15-35)18-3-4-24-43-31-9-5-7-29-32(28-6-1-2-8-30(28)39-33(29)31)38-26-10-12-27(13-11-26)42-25-23-41(21-16-36)22-17-37/h1-2,5-13H,3-4,14-25H2,(H,38,39)
InChIKeyWHAZOAOOBVJHTH-UHFFFAOYSA-N
MW666.52 g/mol
LogP8.23
Rot. Bonds20

About 4-[4-[bis(2-chloroethyl)amino]butoxy]-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine

4-[4-[bis(2-chloroethyl)amino]butoxy]-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine (PubChem CID 42646591) has the molecular formula C33H40Cl4N4O2 and a molecular weight of 666.52 g/mol. Its IUPAC name is 4-[4-[bis(2-chloroethyl)amino]butoxy]-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine.

Molecular Properties

Compound Name4-[4-[bis(2-chloroethyl)amino]butoxy]-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine
PubChem CID42646591
Molecular FormulaC33H40Cl4N4O2
Molecular Weight666.52 g/mol
Exact Mass664.19
IUPAC Name4-[4-[bis(2-chloroethyl)amino]butoxy]-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine
SMILESClCCN(CCCl)CCCCOc1cccc2c(Nc3ccc(OCCN(CCCl)CCCl)cc3)c3ccccc3nc12
InChIInChI=1S/C33H40Cl4N4O2/c34-14-19-40(20-15-35)18-3-4-24-43-31-9-5-7-29-32(28-6-1-2-8-30(28)39-33(29)31)38-26-10-12-27(13-11-26)42-25-23-41(21-16-36)22-17-37/h1-2,5-13H,3-4,14-25H2,(H,38,39)
InChIKeyWHAZOAOOBVJHTH-UHFFFAOYSA-N
XLogP8.23
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.52
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(2-chloroethyl)amino]butoxy]-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine?
The IUPAC name of 4-[4-[bis(2-chloroethyl)amino]butoxy]-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine (CID 42646591) is 4-[4-[bis(2-chloroethyl)amino]butoxy]-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine.
What is the SMILES notation for 4-[4-[bis(2-chloroethyl)amino]butoxy]-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine?
The canonical SMILES for 4-[4-[bis(2-chloroethyl)amino]butoxy]-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine is ClCCN(CCCl)CCCCOc1cccc2c(Nc3ccc(OCCN(CCCl)CCCl)cc3)c3ccccc3nc12.
What is the InChIKey of 4-[4-[bis(2-chloroethyl)amino]butoxy]-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine?
The InChIKey is WHAZOAOOBVJHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl4N4O2/c34-14-19-40(20-15-35)18-3-4-24-43-31-9-5-7-29-32(28-6-1-2-8-30(28)39-33(29)31)38-26-10-12-27(13-11-26)42-25-23-41(21-16-36)22-17-37/h1-2,5-13H,3-4,14-25H2,(H,38,39).
What are the key properties of 4-[4-[bis(2-chloroethyl)amino]butoxy]-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine?
4-[4-[bis(2-chloroethyl)amino]butoxy]-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine has a molecular weight of 666.52 g/mol, XLogP of 8.23, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(2-chloroethyl)amino]butoxy]-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine is sourced from PubChem (CID 42646591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).