2-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethyl-methylamino]ethyl phosphono hydrogen phosphate

C19H35NO7P2 — CID 52914865

About 2-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethyl-methylamino]ethyl phosphono hydrogen phosphate

2-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethyl-methylamino]ethyl phosphono hydrogen phosphate (PubChem CID 52914865) has the molecular formula C19H35NO7P2 and a molecular weight of 451.44 g/mol. Its IUPAC name is 2-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethyl-methylamino]ethyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethyl-methylamino]ethyl phosphono hydrogen phosphate
• PubChem CID: 52914865
• Molecular Formula: C19H35NO7P2
• Molecular Weight: 451.44 g/mol
• Exact Mass: 451.19
• IUPAC Name: 2-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethyl-methylamino]ethyl phosphono hydrogen phosphate
• SMILES: C=C1C=C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCN(C)CCOP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C19H35NO7P2/c1-15-7-8-17-18(2,3)10-6-11-19(17,4)16(15)9-12-20(5)13-14-26-29(24,25)27-28(21,22)23/h7-8,16-17H,1,6,9-14H2,2-5H3,(H,24,25)(H2,21,22,23)/t16-,17-,19+/m0/s1
• InChIKey: JYGIQAFZJDOJCP-JENIJYKNSA-N
• XLogP: 4.11
• TPSA: 116.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.44
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethyl-methylamino]ethyl phosphono hydrogen phosphate?

The IUPAC name of 2-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethyl-methylamino]ethyl phosphono hydrogen phosphate (CID 52914865) is 2-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethyl-methylamino]ethyl phosphono hydrogen phosphate.

What is the SMILES notation for 2-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethyl-methylamino]ethyl phosphono hydrogen phosphate?

The canonical SMILES for 2-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethyl-methylamino]ethyl phosphono hydrogen phosphate is C=C1C=C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCN(C)CCOP(=O)(O)OP(=O)(O)O.

What is the InChIKey of 2-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethyl-methylamino]ethyl phosphono hydrogen phosphate?

The InChIKey is JYGIQAFZJDOJCP-JENIJYKNSA-N. The full InChI is InChI=1S/C19H35NO7P2/c1-15-7-8-17-18(2,3)10-6-11-19(17,4)16(15)9-12-20(5)13-14-26-29(24,25)27-28(21,22)23/h7-8,16-17H,1,6,9-14H2,2-5H3,(H,24,25)(H2,21,22,23)/t16-,17-,19+/m0/s1.

What are the key properties of 2-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethyl-methylamino]ethyl phosphono hydrogen phosphate?

2-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethyl-methylamino]ethyl phosphono hydrogen phosphate has a molecular weight of 451.44 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethyl-methylamino]ethyl phosphono hydrogen phosphate is sourced from PubChem (CID 52914865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).