2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]ethanol

C35H45N5O — CID 24879256

IUPAC2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]ethanol
SMILESOCCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C35H45N5O/c41-25-24-40(23-11-21-37-35-28-14-3-7-18-32(28)39-33-19-8-4-15-29(33)35)22-10-9-20-36-34-26-12-1-5-16-30(26)38-31-17-6-2-13-27(31)34/h1,3,5,7,12,14,16,18,41H,2,4,6,8-11,13,15,17,19-25H2,(H,36,38)(H,37,39)
InChIKeyNYCDMZJSIBQLQE-UHFFFAOYSA-N
MW551.78 g/mol
LogP6.53
Rot. Bonds13

About 2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]ethanol

2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]ethanol (PubChem CID 24879256) has the molecular formula C35H45N5O and a molecular weight of 551.78 g/mol. Its IUPAC name is 2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]ethanol.

Molecular Properties

Compound Name2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]ethanol
PubChem CID24879256
Molecular FormulaC35H45N5O
Molecular Weight551.78 g/mol
Exact Mass551.36
IUPAC Name2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]ethanol
SMILESOCCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C35H45N5O/c41-25-24-40(23-11-21-37-35-28-14-3-7-18-32(28)39-33-19-8-4-15-29(33)35)22-10-9-20-36-34-26-12-1-5-16-30(26)38-31-17-6-2-13-27(31)34/h1,3,5,7,12,14,16,18,41H,2,4,6,8-11,13,15,17,19-25H2,(H,36,38)(H,37,39)
InChIKeyNYCDMZJSIBQLQE-UHFFFAOYSA-N
XLogP6.53
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.78
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]ethanol?
The IUPAC name of 2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]ethanol (CID 24879256) is 2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]ethanol.
What is the SMILES notation for 2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]ethanol?
The canonical SMILES for 2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]ethanol is OCCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of 2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]ethanol?
The InChIKey is NYCDMZJSIBQLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O/c41-25-24-40(23-11-21-37-35-28-14-3-7-18-32(28)39-33-19-8-4-15-29(33)35)22-10-9-20-36-34-26-12-1-5-16-30(26)38-31-17-6-2-13-27(31)34/h1,3,5,7,12,14,16,18,41H,2,4,6,8-11,13,15,17,19-25H2,(H,36,38)(H,37,39).
What are the key properties of 2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]ethanol?
2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]ethanol has a molecular weight of 551.78 g/mol, XLogP of 6.53, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]ethanol is sourced from PubChem (CID 24879256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).