N-[(10-chloroanthracen-9-yl)methyl]octan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid

C31H43ClF3N3O4 — CID 131744331

IUPACN-[(10-chloroanthracen-9-yl)methyl]octan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCNCc1c2ccccc2c(Cl)c2ccccc12.NCCCC[C@H](N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28ClN.C6H14N2O2.C2HF3O2/c1-2-3-4-5-6-11-16-25-17-22-18-12-7-9-14-20(18)23(24)21-15-10-8-13-19(21)22;7-4-2-1-3-5(8)6(9)10;3-2(4,5)1(6)7/h7-10,12-15,25H,2-6,11,16-17H2,1H3;5H,1-4,7-8H2,(H,9,10);(H,6,7)/t;5-;/m.0./s1
InChIKeyQJXQDIIOXJSNPD-NXAOXGSFSA-N
MW614.15 g/mol
LogP7.26
Rot. Bonds14

About N-[(10-chloroanthracen-9-yl)methyl]octan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid

N-[(10-chloroanthracen-9-yl)methyl]octan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 131744331) has the molecular formula C31H43ClF3N3O4 and a molecular weight of 614.15 g/mol. Its IUPAC name is N-[(10-chloroanthracen-9-yl)methyl]octan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(10-chloroanthracen-9-yl)methyl]octan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid
PubChem CID131744331
Molecular FormulaC31H43ClF3N3O4
Molecular Weight614.15 g/mol
Exact Mass613.29
IUPAC NameN-[(10-chloroanthracen-9-yl)methyl]octan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCNCc1c2ccccc2c(Cl)c2ccccc12.NCCCC[C@H](N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28ClN.C6H14N2O2.C2HF3O2/c1-2-3-4-5-6-11-16-25-17-22-18-12-7-9-14-20(18)23(24)21-15-10-8-13-19(21)22;7-4-2-1-3-5(8)6(9)10;3-2(4,5)1(6)7/h7-10,12-15,25H,2-6,11,16-17H2,1H3;5H,1-4,7-8H2,(H,9,10);(H,6,7)/t;5-;/m.0./s1
InChIKeyQJXQDIIOXJSNPD-NXAOXGSFSA-N
XLogP7.26
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.15
LogP ≤ 57.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-[(10-chloroanthracen-9-yl)methyl]octan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(10-chloroanthracen-9-yl)methyl]octan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid (CID 131744331) is N-[(10-chloroanthracen-9-yl)methyl]octan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(10-chloroanthracen-9-yl)methyl]octan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(10-chloroanthracen-9-yl)methyl]octan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid is CCCCCCCCNCc1c2ccccc2c(Cl)c2ccccc12.NCCCC[C@H](N)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(10-chloroanthracen-9-yl)methyl]octan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QJXQDIIOXJSNPD-NXAOXGSFSA-N. The full InChI is InChI=1S/C23H28ClN.C6H14N2O2.C2HF3O2/c1-2-3-4-5-6-11-16-25-17-22-18-12-7-9-14-20(18)23(24)21-15-10-8-13-19(21)22;7-4-2-1-3-5(8)6(9)10;3-2(4,5)1(6)7/h7-10,12-15,25H,2-6,11,16-17H2,1H3;5H,1-4,7-8H2,(H,9,10);(H,6,7)/t;5-;/m.0./s1.
What are the key properties of N-[(10-chloroanthracen-9-yl)methyl]octan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid?
N-[(10-chloroanthracen-9-yl)methyl]octan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 614.15 g/mol, XLogP of 7.26, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(10-chloroanthracen-9-yl)methyl]octan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131744331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).