9-[2-[(4-butylpiperazin-1-yl)methyl]phenyl]-3-N,3-N,6-N,6-N-tetraethyl-3H-xanthene-3,6-diamine

C36H50N4O — CID 90224470

IUPAC9-[2-[(4-butylpiperazin-1-yl)methyl]phenyl]-3-N,3-N,6-N,6-N-tetraethyl-3H-xanthene-3,6-diamine
SMILESCCCCN1CCN(Cc2ccccc2C2=C3C=CC(N(CC)CC)C=C3Oc3cc(N(CC)CC)ccc32)CC1
InChIInChI=1S/C36H50N4O/c1-6-11-20-37-21-23-38(24-22-37)27-28-14-12-13-15-31(28)36-32-18-16-29(39(7-2)8-3)25-34(32)41-35-26-30(17-19-33(35)36)40(9-4)10-5/h12-19,25-26,29H,6-11,20-24,27H2,1-5H3
InChIKeyUJGYESJDRFZFLL-UHFFFAOYSA-N
MW554.82 g/mol
LogP6.81
Rot. Bonds12

About 9-[2-[(4-butylpiperazin-1-yl)methyl]phenyl]-3-N,3-N,6-N,6-N-tetraethyl-3H-xanthene-3,6-diamine

9-[2-[(4-butylpiperazin-1-yl)methyl]phenyl]-3-N,3-N,6-N,6-N-tetraethyl-3H-xanthene-3,6-diamine (PubChem CID 90224470) has the molecular formula C36H50N4O and a molecular weight of 554.82 g/mol. Its IUPAC name is 9-[2-[(4-butylpiperazin-1-yl)methyl]phenyl]-3-N,3-N,6-N,6-N-tetraethyl-3H-xanthene-3,6-diamine.

Molecular Properties

Compound Name9-[2-[(4-butylpiperazin-1-yl)methyl]phenyl]-3-N,3-N,6-N,6-N-tetraethyl-3H-xanthene-3,6-diamine
PubChem CID90224470
Molecular FormulaC36H50N4O
Molecular Weight554.82 g/mol
Exact Mass554.40
IUPAC Name9-[2-[(4-butylpiperazin-1-yl)methyl]phenyl]-3-N,3-N,6-N,6-N-tetraethyl-3H-xanthene-3,6-diamine
SMILESCCCCN1CCN(Cc2ccccc2C2=C3C=CC(N(CC)CC)C=C3Oc3cc(N(CC)CC)ccc32)CC1
InChIInChI=1S/C36H50N4O/c1-6-11-20-37-21-23-38(24-22-37)27-28-14-12-13-15-31(28)36-32-18-16-29(39(7-2)8-3)25-34(32)41-35-26-30(17-19-33(35)36)40(9-4)10-5/h12-19,25-26,29H,6-11,20-24,27H2,1-5H3
InChIKeyUJGYESJDRFZFLL-UHFFFAOYSA-N
XLogP6.81
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.82
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[(4-butylpiperazin-1-yl)methyl]phenyl]-3-N,3-N,6-N,6-N-tetraethyl-3H-xanthene-3,6-diamine?
The IUPAC name of 9-[2-[(4-butylpiperazin-1-yl)methyl]phenyl]-3-N,3-N,6-N,6-N-tetraethyl-3H-xanthene-3,6-diamine (CID 90224470) is 9-[2-[(4-butylpiperazin-1-yl)methyl]phenyl]-3-N,3-N,6-N,6-N-tetraethyl-3H-xanthene-3,6-diamine.
What is the SMILES notation for 9-[2-[(4-butylpiperazin-1-yl)methyl]phenyl]-3-N,3-N,6-N,6-N-tetraethyl-3H-xanthene-3,6-diamine?
The canonical SMILES for 9-[2-[(4-butylpiperazin-1-yl)methyl]phenyl]-3-N,3-N,6-N,6-N-tetraethyl-3H-xanthene-3,6-diamine is CCCCN1CCN(Cc2ccccc2C2=C3C=CC(N(CC)CC)C=C3Oc3cc(N(CC)CC)ccc32)CC1.
What is the InChIKey of 9-[2-[(4-butylpiperazin-1-yl)methyl]phenyl]-3-N,3-N,6-N,6-N-tetraethyl-3H-xanthene-3,6-diamine?
The InChIKey is UJGYESJDRFZFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O/c1-6-11-20-37-21-23-38(24-22-37)27-28-14-12-13-15-31(28)36-32-18-16-29(39(7-2)8-3)25-34(32)41-35-26-30(17-19-33(35)36)40(9-4)10-5/h12-19,25-26,29H,6-11,20-24,27H2,1-5H3.
What are the key properties of 9-[2-[(4-butylpiperazin-1-yl)methyl]phenyl]-3-N,3-N,6-N,6-N-tetraethyl-3H-xanthene-3,6-diamine?
9-[2-[(4-butylpiperazin-1-yl)methyl]phenyl]-3-N,3-N,6-N,6-N-tetraethyl-3H-xanthene-3,6-diamine has a molecular weight of 554.82 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[(4-butylpiperazin-1-yl)methyl]phenyl]-3-N,3-N,6-N,6-N-tetraethyl-3H-xanthene-3,6-diamine is sourced from PubChem (CID 90224470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).