(4S)-1-N,1-N-diethyl-4-N-(2-tritioacridin-9-yl)heptane-1,4-diamine

C24H33N3 — CID 58869999

IUPAC(4S)-1-N,1-N-diethyl-4-N-(2-tritioacridin-9-yl)heptane-1,4-diamine
SMILES[3H]c1ccc2nc3ccccc3c(N[C@@H](CCC)CCCN(CC)CC)c2c1
InChIInChI=1S/C24H33N3/c1-4-12-19(13-11-18-27(5-2)6-3)25-24-20-14-7-9-16-22(20)26-23-17-10-8-15-21(23)24/h7-10,14-17,19H,4-6,11-13,18H2,1-3H3,(H,25,26)/t19-/m0/s1/i7T
InChIKeyGFHOQRLLLDDZLJ-VHEJOCRMSA-N
MW365.56 g/mol
LogP6.09
Rot. Bonds10

About (4S)-1-N,1-N-diethyl-4-N-(2-tritioacridin-9-yl)heptane-1,4-diamine

(4S)-1-N,1-N-diethyl-4-N-(2-tritioacridin-9-yl)heptane-1,4-diamine (PubChem CID 58869999) has the molecular formula C24H33N3 and a molecular weight of 365.56 g/mol. Its IUPAC name is (4S)-1-N,1-N-diethyl-4-N-(2-tritioacridin-9-yl)heptane-1,4-diamine.

Molecular Properties

Compound Name(4S)-1-N,1-N-diethyl-4-N-(2-tritioacridin-9-yl)heptane-1,4-diamine
PubChem CID58869999
Molecular FormulaC24H33N3
Molecular Weight365.56 g/mol
Exact Mass365.28
IUPAC Name(4S)-1-N,1-N-diethyl-4-N-(2-tritioacridin-9-yl)heptane-1,4-diamine
SMILES[3H]c1ccc2nc3ccccc3c(N[C@@H](CCC)CCCN(CC)CC)c2c1
InChIInChI=1S/C24H33N3/c1-4-12-19(13-11-18-27(5-2)6-3)25-24-20-14-7-9-16-22(20)26-23-17-10-8-15-21(23)24/h7-10,14-17,19H,4-6,11-13,18H2,1-3H3,(H,25,26)/t19-/m0/s1/i7T
InChIKeyGFHOQRLLLDDZLJ-VHEJOCRMSA-N
XLogP6.09
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', '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 (4S)-1-N,1-N-diethyl-4-N-(2-tritioacridin-9-yl)heptane-1,4-diamine?
The IUPAC name of (4S)-1-N,1-N-diethyl-4-N-(2-tritioacridin-9-yl)heptane-1,4-diamine (CID 58869999) is (4S)-1-N,1-N-diethyl-4-N-(2-tritioacridin-9-yl)heptane-1,4-diamine.
What is the SMILES notation for (4S)-1-N,1-N-diethyl-4-N-(2-tritioacridin-9-yl)heptane-1,4-diamine?
The canonical SMILES for (4S)-1-N,1-N-diethyl-4-N-(2-tritioacridin-9-yl)heptane-1,4-diamine is [3H]c1ccc2nc3ccccc3c(N[C@@H](CCC)CCCN(CC)CC)c2c1.
What is the InChIKey of (4S)-1-N,1-N-diethyl-4-N-(2-tritioacridin-9-yl)heptane-1,4-diamine?
The InChIKey is GFHOQRLLLDDZLJ-VHEJOCRMSA-N. The full InChI is InChI=1S/C24H33N3/c1-4-12-19(13-11-18-27(5-2)6-3)25-24-20-14-7-9-16-22(20)26-23-17-10-8-15-21(23)24/h7-10,14-17,19H,4-6,11-13,18H2,1-3H3,(H,25,26)/t19-/m0/s1/i7T.
What are the key properties of (4S)-1-N,1-N-diethyl-4-N-(2-tritioacridin-9-yl)heptane-1,4-diamine?
(4S)-1-N,1-N-diethyl-4-N-(2-tritioacridin-9-yl)heptane-1,4-diamine has a molecular weight of 365.56 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-N,1-N-diethyl-4-N-(2-tritioacridin-9-yl)heptane-1,4-diamine is sourced from PubChem (CID 58869999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).