hydrogen phosphate;bis((6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol)

C38H51N2O6PS2-2 — CID 50916842

About hydrogen phosphate;bis((6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol)

hydrogen phosphate;bis((6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol) (PubChem CID 50916842) has the molecular formula C38H51N2O6PS2-2 and a molecular weight of 726.94 g/mol. Its IUPAC name is hydrogen phosphate;bis((6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol).

Molecular Properties

• Compound Name: hydrogen phosphate;bis((6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol)
• PubChem CID: 50916842
• Molecular Formula: C38H51N2O6PS2-2
• Molecular Weight: 726.94 g/mol
• Exact Mass: 726.29
• IUPAC Name: hydrogen phosphate;bis((6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol)
• SMILES: CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1.CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1.O=P([O-])([O-])O
• InChI: InChI=1S/2C19H25NOS.H3O4P/c2*1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21;1-5(2,3)4/h2*3-7,13,16,21H,2,8-12,14H2,1H3;(H3,1,2,3,4)/p-2/t2*16-;/m00./s1
• InChIKey: MFKOTEZFKRFYPM-WUBQCMAVSA-L
• XLogP: 6.34
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.94
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hydrogen phosphate;bis((6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol)?

The IUPAC name of hydrogen phosphate;bis((6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol) (CID 50916842) is hydrogen phosphate;bis((6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol).

What is the SMILES notation for hydrogen phosphate;bis((6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol)?

The canonical SMILES for hydrogen phosphate;bis((6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol) is CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1.CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1.O=P([O-])([O-])O.

What is the InChIKey of hydrogen phosphate;bis((6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol)?

The InChIKey is MFKOTEZFKRFYPM-WUBQCMAVSA-L. The full InChI is InChI=1S/2C19H25NOS.H3O4P/c2*1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21;1-5(2,3)4/h2*3-7,13,16,21H,2,8-12,14H2,1H3;(H3,1,2,3,4)/p-2/t2*16-;/m00./s1.

What are the key properties of hydrogen phosphate;bis((6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol)?

hydrogen phosphate;bis((6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol) has a molecular weight of 726.94 g/mol, XLogP of 6.34, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for hydrogen phosphate;bis((6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol) is sourced from PubChem (CID 50916842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).