[(1S,2S)-2-azaniumyl-1,2-diphenylethyl]azanium;1-(2-carboxylatonaphthalen-1-yl)naphthalene-2-carboxylate;bis(pentan-1-ol)

C46H54N2O6 — CID 139180337

IUPAC[(1S,2S)-2-azaniumyl-1,2-diphenylethyl]azanium;1-(2-carboxylatonaphthalen-1-yl)naphthalene-2-carboxylate;bis(pentan-1-ol)
SMILESCCCCCO.CCCCCO.O=C([O-])c1ccc2ccccc2c1-c1c(C(=O)[O-])ccc2ccccc12.[NH3+][C@@H](c1ccccc1)[C@@H]([NH3+])c1ccccc1
InChIInChI=1S/C22H14O4.C14H16N2.2C5H12O/c23-21(24)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22(25)26;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;2*1-2-3-4-5-6/h1-12H,(H,23,24)(H,25,26);1-10,13-14H,15-16H2;2*6H,2-5H2,1H3/t;13-,14-;;/m.0../s1
InChIKeyWJXNWIUIVYFBKU-JDPXAHJJSA-N
MW730.95 g/mol
LogP5.68
Rot. Bonds12

About [(1S,2S)-2-azaniumyl-1,2-diphenylethyl]azanium;1-(2-carboxylatonaphthalen-1-yl)naphthalene-2-carboxylate;bis(pentan-1-ol)

[(1S,2S)-2-azaniumyl-1,2-diphenylethyl]azanium;1-(2-carboxylatonaphthalen-1-yl)naphthalene-2-carboxylate;bis(pentan-1-ol) (PubChem CID 139180337) has the molecular formula C46H54N2O6 and a molecular weight of 730.95 g/mol. Its IUPAC name is [(1S,2S)-2-azaniumyl-1,2-diphenylethyl]azanium;1-(2-carboxylatonaphthalen-1-yl)naphthalene-2-carboxylate;bis(pentan-1-ol).

Molecular Properties

Compound Name[(1S,2S)-2-azaniumyl-1,2-diphenylethyl]azanium;1-(2-carboxylatonaphthalen-1-yl)naphthalene-2-carboxylate;bis(pentan-1-ol)
PubChem CID139180337
Molecular FormulaC46H54N2O6
Molecular Weight730.95 g/mol
Exact Mass730.40
IUPAC Name[(1S,2S)-2-azaniumyl-1,2-diphenylethyl]azanium;1-(2-carboxylatonaphthalen-1-yl)naphthalene-2-carboxylate;bis(pentan-1-ol)
SMILESCCCCCO.CCCCCO.O=C([O-])c1ccc2ccccc2c1-c1c(C(=O)[O-])ccc2ccccc12.[NH3+][C@@H](c1ccccc1)[C@@H]([NH3+])c1ccccc1
InChIInChI=1S/C22H14O4.C14H16N2.2C5H12O/c23-21(24)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22(25)26;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;2*1-2-3-4-5-6/h1-12H,(H,23,24)(H,25,26);1-10,13-14H,15-16H2;2*6H,2-5H2,1H3/t;13-,14-;;/m.0../s1
InChIKeyWJXNWIUIVYFBKU-JDPXAHJJSA-N
XLogP5.68
TPSA176.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.95
LogP ≤ 55.68
H-Bond Donors ≤ 54
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 [(1S,2S)-2-azaniumyl-1,2-diphenylethyl]azanium;1-(2-carboxylatonaphthalen-1-yl)naphthalene-2-carboxylate;bis(pentan-1-ol)?
The IUPAC name of [(1S,2S)-2-azaniumyl-1,2-diphenylethyl]azanium;1-(2-carboxylatonaphthalen-1-yl)naphthalene-2-carboxylate;bis(pentan-1-ol) (CID 139180337) is [(1S,2S)-2-azaniumyl-1,2-diphenylethyl]azanium;1-(2-carboxylatonaphthalen-1-yl)naphthalene-2-carboxylate;bis(pentan-1-ol).
What is the SMILES notation for [(1S,2S)-2-azaniumyl-1,2-diphenylethyl]azanium;1-(2-carboxylatonaphthalen-1-yl)naphthalene-2-carboxylate;bis(pentan-1-ol)?
The canonical SMILES for [(1S,2S)-2-azaniumyl-1,2-diphenylethyl]azanium;1-(2-carboxylatonaphthalen-1-yl)naphthalene-2-carboxylate;bis(pentan-1-ol) is CCCCCO.CCCCCO.O=C([O-])c1ccc2ccccc2c1-c1c(C(=O)[O-])ccc2ccccc12.[NH3+][C@@H](c1ccccc1)[C@@H]([NH3+])c1ccccc1.
What is the InChIKey of [(1S,2S)-2-azaniumyl-1,2-diphenylethyl]azanium;1-(2-carboxylatonaphthalen-1-yl)naphthalene-2-carboxylate;bis(pentan-1-ol)?
The InChIKey is WJXNWIUIVYFBKU-JDPXAHJJSA-N. The full InChI is InChI=1S/C22H14O4.C14H16N2.2C5H12O/c23-21(24)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22(25)26;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;2*1-2-3-4-5-6/h1-12H,(H,23,24)(H,25,26);1-10,13-14H,15-16H2;2*6H,2-5H2,1H3/t;13-,14-;;/m.0../s1.
What are the key properties of [(1S,2S)-2-azaniumyl-1,2-diphenylethyl]azanium;1-(2-carboxylatonaphthalen-1-yl)naphthalene-2-carboxylate;bis(pentan-1-ol)?
[(1S,2S)-2-azaniumyl-1,2-diphenylethyl]azanium;1-(2-carboxylatonaphthalen-1-yl)naphthalene-2-carboxylate;bis(pentan-1-ol) has a molecular weight of 730.95 g/mol, XLogP of 5.68, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-azaniumyl-1,2-diphenylethyl]azanium;1-(2-carboxylatonaphthalen-1-yl)naphthalene-2-carboxylate;bis(pentan-1-ol) is sourced from PubChem (CID 139180337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).