N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]butane-1,4-diamine

C35H45N5 — CID 24879377

IUPACN'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]butane-1,4-diamine
SMILESCCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C35H45N5/c1-2-40(25-13-23-37-35-28-16-5-9-20-32(28)39-33-21-10-6-17-29(33)35)24-12-11-22-36-34-26-14-3-7-18-30(26)38-31-19-8-4-15-27(31)34/h3,5,7,9,14,16,18,20H,2,4,6,8,10-13,15,17,19,21-25H2,1H3,(H,36,38)(H,37,39)
InChIKeyUVDYJMKGYKBGSP-UHFFFAOYSA-N
MW535.78 g/mol
LogP7.56
Rot. Bonds12

About N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]butane-1,4-diamine

N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]butane-1,4-diamine (PubChem CID 24879377) has the molecular formula C35H45N5 and a molecular weight of 535.78 g/mol. Its IUPAC name is N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]butane-1,4-diamine
PubChem CID24879377
Molecular FormulaC35H45N5
Molecular Weight535.78 g/mol
Exact Mass535.37
IUPAC NameN'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]butane-1,4-diamine
SMILESCCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C35H45N5/c1-2-40(25-13-23-37-35-28-16-5-9-20-32(28)39-33-21-10-6-17-29(33)35)24-12-11-22-36-34-26-14-3-7-18-30(26)38-31-19-8-4-15-27(31)34/h3,5,7,9,14,16,18,20H,2,4,6,8,10-13,15,17,19,21-25H2,1H3,(H,36,38)(H,37,39)
InChIKeyUVDYJMKGYKBGSP-UHFFFAOYSA-N
XLogP7.56
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.78
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]butane-1,4-diamine?
The IUPAC name of N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]butane-1,4-diamine (CID 24879377) is N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]butane-1,4-diamine.
What is the SMILES notation for N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]butane-1,4-diamine?
The canonical SMILES for N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]butane-1,4-diamine is CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]butane-1,4-diamine?
The InChIKey is UVDYJMKGYKBGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5/c1-2-40(25-13-23-37-35-28-16-5-9-20-32(28)39-33-21-10-6-17-29(33)35)24-12-11-22-36-34-26-14-3-7-18-30(26)38-31-19-8-4-15-27(31)34/h3,5,7,9,14,16,18,20H,2,4,6,8,10-13,15,17,19,21-25H2,1H3,(H,36,38)(H,37,39).
What are the key properties of N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]butane-1,4-diamine?
N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]butane-1,4-diamine has a molecular weight of 535.78 g/mol, XLogP of 7.56, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]butane-1,4-diamine is sourced from PubChem (CID 24879377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).