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

C29H39ClF3N3O4 — CID 131744330

IUPACN-[(10-chloroanthracen-9-yl)methyl]hexan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCNCc1c2ccccc2c(Cl)c2ccccc12.NCCCC[C@H](N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24ClN.C6H14N2O2.C2HF3O2/c1-2-3-4-9-14-23-15-20-16-10-5-7-12-18(16)21(22)19-13-8-6-11-17(19)20;7-4-2-1-3-5(8)6(9)10;3-2(4,5)1(6)7/h5-8,10-13,23H,2-4,9,14-15H2,1H3;5H,1-4,7-8H2,(H,9,10);(H,6,7)/t;5-;/m.0./s1
InChIKeyKWVFGQUHWNTDLJ-NXAOXGSFSA-N
MW586.10 g/mol
LogP6.48
Rot. Bonds12

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

N-[(10-chloroanthracen-9-yl)methyl]hexan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 131744330) has the molecular formula C29H39ClF3N3O4 and a molecular weight of 586.10 g/mol. Its IUPAC name is N-[(10-chloroanthracen-9-yl)methyl]hexan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(10-chloroanthracen-9-yl)methyl]hexan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid
PubChem CID131744330
Molecular FormulaC29H39ClF3N3O4
Molecular Weight586.10 g/mol
Exact Mass585.26
IUPAC NameN-[(10-chloroanthracen-9-yl)methyl]hexan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCNCc1c2ccccc2c(Cl)c2ccccc12.NCCCC[C@H](N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24ClN.C6H14N2O2.C2HF3O2/c1-2-3-4-9-14-23-15-20-16-10-5-7-12-18(16)21(22)19-13-8-6-11-17(19)20;7-4-2-1-3-5(8)6(9)10;3-2(4,5)1(6)7/h5-8,10-13,23H,2-4,9,14-15H2,1H3;5H,1-4,7-8H2,(H,9,10);(H,6,7)/t;5-;/m.0./s1
InChIKeyKWVFGQUHWNTDLJ-NXAOXGSFSA-N
XLogP6.48
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.10
LogP ≤ 56.48
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]hexan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(10-chloroanthracen-9-yl)methyl]hexan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid (CID 131744330) is N-[(10-chloroanthracen-9-yl)methyl]hexan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(10-chloroanthracen-9-yl)methyl]hexan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(10-chloroanthracen-9-yl)methyl]hexan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid is CCCCCCNCc1c2ccccc2c(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]hexan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KWVFGQUHWNTDLJ-NXAOXGSFSA-N. The full InChI is InChI=1S/C21H24ClN.C6H14N2O2.C2HF3O2/c1-2-3-4-9-14-23-15-20-16-10-5-7-12-18(16)21(22)19-13-8-6-11-17(19)20;7-4-2-1-3-5(8)6(9)10;3-2(4,5)1(6)7/h5-8,10-13,23H,2-4,9,14-15H2,1H3;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]hexan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid?
N-[(10-chloroanthracen-9-yl)methyl]hexan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 586.10 g/mol, XLogP of 6.48, 12 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]hexan-1-amine;(2S)-2,6-diaminohexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131744330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).